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This paper presents a comprehensive investigation of bandgap engineering and band structure prediction in 2D vdW heterostructures utilizing density functional theory (DFT). By combining various 2D materials, such as graphene, hexagonal boron nitride (h-BN), transition metal dichalcogenides, and blue phosphorus, these heterostructures exhibit tailored properties that surpass those of individual components. Bandgap engineering represents an effective approach to addressing the limitations inherent in material properties, thereby providing enhanced functionalities for a range of applications, including transistors, photodetectors, and solar cells. Furthermore, this study discusses the current limitations and challenges associated with bandgap engineering in 2D heterostructures and highlights future prospects aimed at unlocking their full potential for advanced technological applications.<\/jats:p>","DOI":"10.3390\/ijms252313104","type":"journal-article","created":{"date-parts":[[2024,12,6]],"date-time":"2024-12-06T03:44:47Z","timestamp":1733456687000},"page":"13104","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":46,"title":["A Review of Bandgap Engineering and Prediction in 2D Material Heterostructures: A DFT Perspective"],"prefix":"10.3390","volume":"25","author":[{"given":"Yoonju","family":"Oh","sequence":"first","affiliation":[{"name":"Department of Physics, Gachon University, Seongnum-si 13120, Gyeonggi-do, Republic of Korea"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-0985-7863","authenticated-orcid":false,"given":"Seunghyun","family":"Song","sequence":"additional","affiliation":[{"name":"Department of Physics, Gachon University, Seongnum-si 13120, Gyeonggi-do, Republic of Korea"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Joonho","family":"Bae","sequence":"additional","affiliation":[{"name":"Department of Physics, Gachon University, Seongnum-si 13120, Gyeonggi-do, Republic of Korea"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"1968","published-online":{"date-parts":[[2024,12,6]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"170","DOI":"10.1038\/nmat4703","article-title":"Mixed-dimensional van der Waals heterostructures","volume":"16","author":"Jariwala","year":"2017","journal-title":"Nat. Mater."},{"key":"ref_2","doi-asserted-by":"crossref","first-page":"419","DOI":"10.1038\/nature12385","article-title":"Van der Waals heterostructures","volume":"499","author":"Geim","year":"2013","journal-title":"Nature"},{"key":"ref_3","doi-asserted-by":"crossref","first-page":"4838","DOI":"10.1002\/adma.201401084","article-title":"Graphene\/MoS2 heterostructures for ultrasensitive detection of DNA hybridisation","volume":"26","author":"Loan","year":"2014","journal-title":"Adv. Mater."},{"key":"ref_4","doi-asserted-by":"crossref","first-page":"12511","DOI":"10.1021\/acs.jpcc.4c01931","article-title":"High Solar Energy Utilization and Second-Order Nonlinear Optical Response of the Janus MoSTe\/WSeTe vdW Heterostructure","volume":"128","author":"Zhao","year":"2024","journal-title":"J. Phys. Chem. C"},{"key":"ref_5","doi-asserted-by":"crossref","first-page":"5071","DOI":"10.1021\/acsaem.4c00092","article-title":"Zirconium Dichalcogenide-Based van der Waals Heterostructures for Efficient Schottky Barrier Solar Cells","volume":"7","author":"Tatikondewar","year":"2024","journal-title":"ACS Appl. Energy Mater."},{"key":"ref_6","first-page":"20734","article-title":"Environmental-Friendly Ag2S QD-Multilayer MoSe2 van Der Waals Heterostructure for High-Performance Broadband Photodetection","volume":"16","author":"Shi","year":"2024","journal-title":"ACS Appl. Mater. Interfaces"},{"key":"ref_7","doi-asserted-by":"crossref","unstructured":"Goel, N., Kumar, R., and Kumar, M. (2022). Heterojunction-Based Gas Sensors. Gas Sensors, CRC Press.","DOI":"10.1201\/9781003278047-9"},{"key":"ref_8","doi-asserted-by":"crossref","first-page":"338","DOI":"10.1038\/nature10680","article-title":"A role for graphene in silicon-based semiconductor devices","volume":"479","author":"Kim","year":"2011","journal-title":"Nature"},{"key":"ref_9","doi-asserted-by":"crossref","first-page":"17089","DOI":"10.1038\/nenergy.2017.89","article-title":"Two-dimensional heterostructures for energy storage","volume":"2","author":"Pomerantseva","year":"2017","journal-title":"Nat. Energy"},{"key":"ref_10","doi-asserted-by":"crossref","unstructured":"Somvanshi, D., and Jit, S. (2020). Transition metal dichalcogenides based two-dimensional heterostructures for optoelectronic applications. 2D Nanoscale Heterostructured Materials, Elsevier.","DOI":"10.1016\/B978-0-12-817678-8.00005-1"},{"key":"ref_11","doi-asserted-by":"crossref","first-page":"7878","DOI":"10.1021\/acs.jpcc.3c00773","article-title":"Type-II MoSi2N4\/MoS2 van der Waals heterostructure with excellent optoelectronic performance and tunable electronic properties","volume":"127","author":"Xu","year":"2023","journal-title":"J. Phys. Chem. C"},{"key":"ref_12","doi-asserted-by":"crossref","first-page":"2468","DOI":"10.1021\/acsami.2c20100","article-title":"Revealing the modulation effects on the electronic band structures and exciton properties by stacking graphene\/h-BN\/MoS2 schottky heterostructures","volume":"15","author":"Zhu","year":"2022","journal-title":"ACS Appl. Mater. Interfaces"},{"key":"ref_13","doi-asserted-by":"crossref","first-page":"2907","DOI":"10.1021\/acs.nanolett.0c00741","article-title":"Gate-tunable semiconductor heterojunctions from 2D\/3D van der Waals interfaces","volume":"20","author":"Miao","year":"2020","journal-title":"Nano Lett."},{"key":"ref_14","doi-asserted-by":"crossref","first-page":"764","DOI":"10.1038\/nmat3386","article-title":"Cross-sectional imaging of individual layers and buried interfaces of graphene-based heterostructures and superlattices","volume":"11","author":"Haigh","year":"2012","journal-title":"Nat. Mater."},{"key":"ref_15","doi-asserted-by":"crossref","first-page":"173105","DOI":"10.1063\/1.4966218","article-title":"Strain engineering in monolayer WS2, MoS2, and the WS2\/MoS2 heterostructure","volume":"109","author":"He","year":"2016","journal-title":"Appl. Phys. Lett."},{"key":"ref_16","doi-asserted-by":"crossref","first-page":"958","DOI":"10.1038\/nphys2114","article-title":"Tunable metal\u2013insulator transition in double-layer graphene heterostructures","volume":"7","author":"Ponomarenko","year":"2011","journal-title":"Nat. Phys."},{"key":"ref_17","doi-asserted-by":"crossref","first-page":"1275","DOI":"10.1016\/j.ssc.2012.04.021","article-title":"Graphene based heterostructures","volume":"152","author":"Dean","year":"2012","journal-title":"Solid State Commun."},{"key":"ref_18","doi-asserted-by":"crossref","first-page":"165","DOI":"10.1016\/j.cap.2023.10.018","article-title":"Full-dry flipping transfer method for van der waals heterostructure","volume":"59","author":"Kim","year":"2024","journal-title":"Curr. Appl. Phys."},{"key":"ref_19","doi-asserted-by":"crossref","first-page":"235","DOI":"10.1039\/C9NH00571D","article-title":"MXene and MXene-based composites: Synthesis, properties and environment-related applications","volume":"5","author":"Zhan","year":"2020","journal-title":"Nanoscale Horiz."},{"key":"ref_20","doi-asserted-by":"crossref","first-page":"220","DOI":"10.1016\/j.jechem.2021.03.017","article-title":"Research progress on construction and energy storage performance of MXene heterostructures","volume":"62","author":"Liu","year":"2021","journal-title":"J. Energy Chem."},{"key":"ref_21","doi-asserted-by":"crossref","first-page":"214755","DOI":"10.1016\/j.ccr.2022.214755","article-title":"Evolution of MXene and its 2D heterostructure in electrochemical sensor applications","volume":"471","author":"Numan","year":"2022","journal-title":"Coord. Chem. Rev."},{"key":"ref_22","doi-asserted-by":"crossref","first-page":"139550","DOI":"10.1016\/j.chemosphere.2023.139550","article-title":"Recent developments and perspectives of MXene-Based heterostructures in photocatalysis","volume":"338","author":"Meng","year":"2023","journal-title":"Chemosphere"},{"key":"ref_23","doi-asserted-by":"crossref","first-page":"1705110","DOI":"10.1002\/adma.201705110","article-title":"3D mesoporous van der Waals heterostructures for trifunctional energy electrocatalysis","volume":"30","author":"Tang","year":"2018","journal-title":"Adv. Mater."},{"key":"ref_24","doi-asserted-by":"crossref","first-page":"5009","DOI":"10.1021\/acs.chemmater.0c00419","article-title":"Spontaneous formation of 2D\/3D heterostructures on the edges of 2D Ruddlesden\u2013Popper hybrid perovskite crystals","volume":"32","author":"Qin","year":"2020","journal-title":"Chem. Mater."},{"key":"ref_25","doi-asserted-by":"crossref","first-page":"46055","DOI":"10.1021\/acsami.1c08131","article-title":"Toward optimal heat transfer of 2D\u20133D heterostructures via van der Waals binding effects","volume":"13","author":"Zhang","year":"2021","journal-title":"ACS Appl. Mater. Interfaces"},{"key":"ref_26","doi-asserted-by":"crossref","first-page":"176","DOI":"10.1002\/adma.201402471","article-title":"Hybrid 2D-0D MoS2-PbS quantum dot photodetectors","volume":"27","author":"Kufer","year":"2014","journal-title":"Adv. Mater. (Deerfield Beach Fla.)"},{"key":"ref_27","doi-asserted-by":"crossref","first-page":"1801219","DOI":"10.1002\/advs.201801219","article-title":"All-inorganic perovskite quantum dot-monolayer MoS2 mixed-dimensional van der Waals heterostructure for ultrasensitive photodetector","volume":"5","author":"Wu","year":"2018","journal-title":"Adv. Sci."},{"key":"ref_28","doi-asserted-by":"crossref","first-page":"4146","DOI":"10.1021\/acs.nanolett.9b01661","article-title":"Theoretical design of topological heteronanotubes","volume":"19","author":"Hu","year":"2019","journal-title":"Nano Lett."},{"key":"ref_29","doi-asserted-by":"crossref","first-page":"1902917","DOI":"10.1002\/adma.201902917","article-title":"New Light on Molecule\u2013Nanotube Hybrids","volume":"31","author":"Chen","year":"2019","journal-title":"Adv. Mater."},{"key":"ref_30","doi-asserted-by":"crossref","first-page":"2102585","DOI":"10.1002\/smll.202102585","article-title":"Nanotube-based 1D heterostructures coupled by van der Waals forces","volume":"17","author":"Liu","year":"2021","journal-title":"Small"},{"key":"ref_31","doi-asserted-by":"crossref","first-page":"185","DOI":"10.1016\/j.commatsci.2013.10.016","article-title":"Informatics-aided bandgap engineering for solar materials","volume":"83","author":"Dey","year":"2014","journal-title":"Comput. Mater. Sci."},{"key":"ref_32","doi-asserted-by":"crossref","first-page":"190","DOI":"10.1021\/ar9001069","article-title":"Semiconductor nanocrystals: Structure, properties, and band gap engineering","volume":"43","author":"Smith","year":"2010","journal-title":"Acc. Chem. Res."},{"key":"ref_33","doi-asserted-by":"crossref","first-page":"6","DOI":"10.1016\/j.sse.2006.12.005","article-title":"A review of energy bandgap engineering in III\u2013V semiconductor alloys for mid-infrared laser applications","volume":"51","author":"Yin","year":"2007","journal-title":"Solid-State Electron."},{"key":"ref_34","doi-asserted-by":"crossref","first-page":"212","DOI":"10.1021\/jz101565j","article-title":"Accurate band gaps for semiconductors from density functional theory","volume":"2","author":"Xiao","year":"2011","journal-title":"J. Phys. Chem. Lett."},{"key":"ref_35","doi-asserted-by":"crossref","first-page":"146401","DOI":"10.1103\/PhysRevLett.100.146401","article-title":"Localization and Delocalization Errors in Density Functional Theory and Implications for Band-Gap Prediction","volume":"100","author":"Cohen","year":"2008","journal-title":"Phys. Rev. Lett."},{"key":"ref_36","doi-asserted-by":"crossref","first-page":"4152","DOI":"10.1021\/nl401737u","article-title":"Direct measurement of band edge discontinuity in individual core\u2013shell nanowires by photocurrent spectroscopy","volume":"13","author":"Chen","year":"2013","journal-title":"Nano Lett."},{"key":"ref_37","doi-asserted-by":"crossref","first-page":"12179","DOI":"10.1103\/PhysRevB.50.12179","article-title":"Photocurrent spectroscopy of Zn 1\u2212 x Cd x Se\/ZnSe quantum wells in p-i-n heterostructures","volume":"50","author":"Cingolani","year":"1994","journal-title":"Phys. Rev. B"},{"key":"ref_38","doi-asserted-by":"crossref","first-page":"7660","DOI":"10.1103\/PhysRevB.55.7660","article-title":"Optical properties of MOVPE-grown ZnS epilayers on (100) GaAs","volume":"55","author":"Prete","year":"1997","journal-title":"Phys. Rev. B"},{"key":"ref_39","doi-asserted-by":"crossref","first-page":"9793804","DOI":"10.1155\/2023\/9793804","article-title":"Synthesis, Characterization, and Environmental Applications of Cu-Ni-Doped Bismuth Molybdate","volume":"2023","author":"Sehar","year":"2023","journal-title":"Nanomater. Nanotechnol."},{"key":"ref_40","doi-asserted-by":"crossref","first-page":"114703","DOI":"10.1016\/j.ssc.2022.114703","article-title":"Tunable electronic properties of the GeC\/MoS2 heterostructures: A first-principles study","volume":"345","author":"Meng","year":"2022","journal-title":"Solid State Commun."},{"key":"ref_41","doi-asserted-by":"crossref","first-page":"1610","DOI":"10.1021\/acs.nanolett.6b04775","article-title":"Universal mechanism of band-gap engineering in transition-metal dichalcogenides","volume":"17","author":"Kang","year":"2017","journal-title":"Nano Lett."},{"key":"ref_42","doi-asserted-by":"crossref","first-page":"154965","DOI":"10.1016\/j.jallcom.2020.154965","article-title":"GaTe\/CdS heterostructure with tunable electronic properties via external electric field and biaxial strain","volume":"832","author":"Jia","year":"2020","journal-title":"J. Alloys Compd."},{"key":"ref_43","doi-asserted-by":"crossref","first-page":"205302","DOI":"10.1088\/0022-3727\/48\/20\/205302","article-title":"Band-gap engineering of the h-BN\/MoS2\/h-BN sandwich heterostructure under an external electric field","volume":"48","author":"Huang","year":"2015","journal-title":"J. Phys. D Appl. Phys."},{"key":"ref_44","doi-asserted-by":"crossref","first-page":"5270","DOI":"10.1021\/nn5013429","article-title":"Enhancement of photovoltaic response in multilayer MoS2 induced by plasma doping","volume":"8","author":"Wi","year":"2014","journal-title":"ACS Nano"},{"key":"ref_45","doi-asserted-by":"crossref","first-page":"322","DOI":"10.1007\/s10904-023-02828-0","article-title":"A comparative DFT study of bandgap engineering and tuning of structural, electronic, and optical properties of 2D WS2, PtS2, and MoS2 between WSe2, PtSe2, and MoSe2 materials for photocatalytic and solar cell applications","volume":"34","author":"Jameel","year":"2024","journal-title":"J. Inorg. Organomet. Polym. Mater."},{"key":"ref_46","doi-asserted-by":"crossref","first-page":"3694","DOI":"10.1007\/s12598-020-01690-0","article-title":"Computational analysis of apatite-type compounds for band gap engineering: DFT calculations and structure prediction using tetrahedral substitution","volume":"40","author":"Liu","year":"2021","journal-title":"Rare Met."},{"key":"ref_47","doi-asserted-by":"crossref","first-page":"9695","DOI":"10.1007\/s10853-020-04485-x","article-title":"Energy band gap tuning in Te-doped WS2\/WSe2 heterostructures","volume":"55","author":"Krivosheeva","year":"2020","journal-title":"J. Mater. Sci."},{"key":"ref_48","doi-asserted-by":"crossref","unstructured":"Tao, S.X., Cao, X., and Bobbert, P.A. (2017). Accurate and efficient band gap predictions of metal halide perovskites using the DFT-1\/2 method: GW accuracy with DFT expense. Sci. Rep., 7.","DOI":"10.1038\/s41598-017-14435-4"},{"key":"ref_49","doi-asserted-by":"crossref","first-page":"5590","DOI":"10.1021\/nl502075n","article-title":"Electroluminescence and photocurrent generation from atomically sharp WSe2\/MoS2 heterojunction p\u2013n diodes","volume":"14","author":"Cheng","year":"2014","journal-title":"Nano Lett."},{"key":"ref_50","doi-asserted-by":"crossref","first-page":"85","DOI":"10.1016\/j.jechem.2021.01.004","article-title":"Insights into the sandwich-like ultrathin Ni-doped MoS2\/rGO hybrid as effective sulfur hosts with excellent adsorption and electrocatalysis effects for lithium-sulfur batteries","volume":"60","author":"Zhang","year":"2021","journal-title":"J. Energy Chem."},{"key":"ref_51","doi-asserted-by":"crossref","first-page":"016202","DOI":"10.1103\/PhysRevLett.131.016202","article-title":"Oscillation of Electronic-Band-Gap Size Induced by Crystalline Symmetry Change in Ultrathin PbTe Films","volume":"131","author":"Chang","year":"2023","journal-title":"Phys. Rev. Lett."},{"key":"ref_52","doi-asserted-by":"crossref","first-page":"21824","DOI":"10.1039\/D1RA03606H","article-title":"Tunable electronic and optical properties of a BAs\/As heterostructure by vertical strain and external electric field","volume":"11","author":"Deng","year":"2021","journal-title":"RSC Adv."},{"key":"ref_53","doi-asserted-by":"crossref","first-page":"139675","DOI":"10.1016\/j.tsf.2023.139675","article-title":"Effects of external electric field on the structural and electronic properties of SeZrS\/SeHfS van der Waals heterostructure: A first-principles study","volume":"767","author":"Yang","year":"2023","journal-title":"Thin Solid Films"},{"key":"ref_54","doi-asserted-by":"crossref","first-page":"195201","DOI":"10.1103\/PhysRevB.92.195201","article-title":"Deep recombination centers in Cu2ZnSnSe4 revealed by screened-exchange hybrid density functional theory","volume":"92","author":"Yee","year":"2015","journal-title":"Phys. Rev. B"},{"key":"ref_55","doi-asserted-by":"crossref","first-page":"155315","DOI":"10.1103\/PhysRevB.81.155315","article-title":"Trap density of states in small-molecule organic semiconductors: A quantitative comparison of thin-film transistors with single crystals","volume":"81","author":"Kalb","year":"2010","journal-title":"Phys. Rev. B\u2014Condens. Matter Mater. Phys."},{"key":"ref_56","doi-asserted-by":"crossref","first-page":"666","DOI":"10.1126\/science.1102896","article-title":"Electric field effect in atomically thin carbon films","volume":"306","author":"Novoselov","year":"2004","journal-title":"Science"},{"key":"ref_57","doi-asserted-by":"crossref","first-page":"109","DOI":"10.1103\/RevModPhys.81.109","article-title":"The electronic properties of graphene","volume":"81","author":"Guinea","year":"2009","journal-title":"Rev. Mod. Phys."},{"key":"ref_58","doi-asserted-by":"crossref","first-page":"611","DOI":"10.1038\/nphoton.2010.186","article-title":"Graphene photonics and optoelectronics","volume":"4","author":"Bonaccorso","year":"2010","journal-title":"Nat. Photonics"},{"key":"ref_59","doi-asserted-by":"crossref","first-page":"52","DOI":"10.1016\/S1369-7021(10)70034-1","article-title":"Graphene, a promising transparent conductor","volume":"13","author":"Wassei","year":"2010","journal-title":"Mater. Today"},{"key":"ref_60","doi-asserted-by":"crossref","first-page":"385","DOI":"10.1126\/science.1157996","article-title":"Measurement of the elastic properties and intrinsic strength of monolayer graphene","volume":"321","author":"Lee","year":"2008","journal-title":"Science"},{"key":"ref_61","doi-asserted-by":"crossref","first-page":"75","DOI":"10.1016\/j.pmatsci.2017.07.004","article-title":"Mechanical properties of graphene and graphene-based nanocomposites","volume":"90","author":"Papageorgiou","year":"2017","journal-title":"Prog. Mater. Sci."},{"key":"ref_62","doi-asserted-by":"crossref","first-page":"2127","DOI":"10.1016\/j.carbon.2010.01.058","article-title":"Production, properties and potential of graphene","volume":"48","author":"Soldano","year":"2010","journal-title":"Carbon"},{"key":"ref_63","doi-asserted-by":"crossref","first-page":"261","DOI":"10.1080\/00018732.2010.487978","article-title":"Properties of graphene: A theoretical perspective","volume":"59","author":"Abergel","year":"2010","journal-title":"Adv. Phys."},{"key":"ref_64","doi-asserted-by":"crossref","first-page":"351","DOI":"10.1016\/j.ssc.2008.02.024","article-title":"Ultrahigh electron mobility in suspended graphene","volume":"146","author":"Bolotin","year":"2008","journal-title":"Solid State Commun."},{"key":"ref_65","doi-asserted-by":"crossref","unstructured":"Kong, Q., An, X., Huang, L., Wang, X., Feng, W., Qiu, S., Wang, Q., and Sun, C. (2021). A DFT study of Ti3C2O2 MXenes quantum dots supported on single layer graphene: Electronic structure an hydrogen evolution performance. Front. Phys., 16.","DOI":"10.1007\/s11467-021-1066-9"},{"key":"ref_66","doi-asserted-by":"crossref","first-page":"51449","DOI":"10.1021\/acsami.2c13198","article-title":"1D\/2D hybrid Te\/graphene and Te\/MoS2: Multifaceted broadband photonics and green-energy applications","volume":"14","author":"Maji","year":"2022","journal-title":"ACS Appl. Mater. Interfaces"},{"key":"ref_67","doi-asserted-by":"crossref","first-page":"215","DOI":"10.1016\/j.jallcom.2018.06.356","article-title":"SnS nanoribbon\/graphene mixed-dimensional heterostructures: Group VII passivation and quantum size effects","volume":"766","author":"Xia","year":"2018","journal-title":"J. Alloys Compd."},{"key":"ref_68","doi-asserted-by":"crossref","first-page":"104301","DOI":"10.1063\/1.5001558","article-title":"First-principles study of the structural and electronic properties of graphene\/MoS2 interfaces","volume":"122","author":"Hieu","year":"2017","journal-title":"J. Appl. Phys."},{"key":"ref_69","doi-asserted-by":"crossref","first-page":"23","DOI":"10.1016\/j.susc.2017.10.011","article-title":"First principle study on the electronic properties and Schottky contact of graphene adsorbed on MoS2 monolayer under applied out-plane strain","volume":"668","author":"Phuc","year":"2018","journal-title":"Surf. Sci."},{"key":"ref_70","doi-asserted-by":"crossref","first-page":"79","DOI":"10.1016\/j.spmi.2018.02.012","article-title":"Tuning the electronic properties and Schottky barrier height of the vertical graphene\/MoS2 heterostructure by an electric gating","volume":"116","author":"Nguyen","year":"2018","journal-title":"Superlattices Microstruct."},{"key":"ref_71","doi-asserted-by":"crossref","first-page":"3159","DOI":"10.1039\/C5CP06029J","article-title":"Electric-field and strain-tunable electronic properties of MoS 2\/h-BN\/graphene vertical heterostructures","volume":"18","author":"Zan","year":"2016","journal-title":"Phys. Chem. Chem. Phys."},{"key":"ref_72","doi-asserted-by":"crossref","first-page":"225705","DOI":"10.1088\/1361-6528\/abe789","article-title":"Proposal of graphene band-gap enhancement via heterostructure of graphene with boron nitride in vertical stacking scheme","volume":"32","author":"Sattar","year":"2021","journal-title":"Nanotechnology"},{"key":"ref_73","doi-asserted-by":"crossref","first-page":"171605","DOI":"10.1063\/1.5055616","article-title":"Layered graphene\/GaS van der Waals heterostructure: Controlling the electronic properties and Schottky barrier by vertical strain","volume":"113","author":"Pham","year":"2018","journal-title":"Appl. Phys. Lett."},{"key":"ref_74","doi-asserted-by":"crossref","first-page":"337","DOI":"10.1016\/j.carbon.2019.02.018","article-title":"Graphene\/g-GeC bilayer heterostructure: Modulated electronic properties and interface contact via external vertical strains and electric fileds","volume":"146","author":"Gao","year":"2019","journal-title":"Carbon"},{"key":"ref_75","doi-asserted-by":"crossref","first-page":"25144","DOI":"10.1039\/D2CP03350J","article-title":"Tunability of the electronic properties and electrical contact in graphene\/SiH heterostructures","volume":"24","author":"Nguyen","year":"2022","journal-title":"Phys. Chem. Chem. Phys."},{"key":"ref_76","doi-asserted-by":"crossref","first-page":"767","DOI":"10.1016\/j.carbon.2019.07.053","article-title":"Graphene\/antimonene\/graphene heterostructure: A potential anode for sodium-ion batteries","volume":"153","author":"Su","year":"2019","journal-title":"Carbon"},{"key":"ref_77","doi-asserted-by":"crossref","first-page":"113582","DOI":"10.1016\/j.physe.2019.113582","article-title":"An ab initio study of the ferroelectric In2Se3\/graphene heterostructure","volume":"114","author":"Ayadi","year":"2019","journal-title":"Phys. E Low-Dimens. Syst. Nanostruct."},{"key":"ref_78","doi-asserted-by":"crossref","first-page":"17033","DOI":"10.1038\/natrevmats.2017.33","article-title":"2D transition metal dichalcogenides","volume":"2","author":"Manzeli","year":"2017","journal-title":"Nat. Rev. Mater."},{"key":"ref_79","doi-asserted-by":"crossref","first-page":"116","DOI":"10.1016\/j.mattod.2016.10.002","article-title":"Recent development of two-dimensional transition metal dichalcogenides and their applications","volume":"20","author":"Choi","year":"2017","journal-title":"Mater. Today"},{"key":"ref_80","doi-asserted-by":"crossref","first-page":"127332","DOI":"10.1016\/j.matchemphys.2023.127332","article-title":"A review of the synthesis, properties, and applications of 2D transition metal dichalcogenides and their heterostructures","volume":"297","author":"Joseph","year":"2023","journal-title":"Mater. Chem. Phys."},{"key":"ref_81","doi-asserted-by":"crossref","first-page":"2584","DOI":"10.1039\/C5CS90037A","article-title":"Two-dimensional transition metal dichalcogenide (TMD) nanosheets","volume":"44","author":"Chhowalla","year":"2015","journal-title":"Chem. Soc. Rev."},{"key":"ref_82","doi-asserted-by":"crossref","first-page":"125102","DOI":"10.1063\/1.4963290","article-title":"Air sensitivity of MoS2, MoSe2, MoTe2, HfS2, and HfSe2","volume":"120","author":"Mirabelli","year":"2016","journal-title":"J. Appl. Phys."},{"key":"ref_83","doi-asserted-by":"crossref","first-page":"3439","DOI":"10.1007\/s12274-020-3038-8","article-title":"Oxygen-induced controllable p-type doping in 2D semiconductor transition metal dichalcogenides","volume":"13","author":"Liang","year":"2020","journal-title":"Nano Res."},{"key":"ref_84","doi-asserted-by":"crossref","first-page":"2000136","DOI":"10.1002\/sstr.202000136","article-title":"Band alignment engineering in two-dimensional transition metal dichalcogenide-based heterostructures for photodetectors","volume":"2","author":"Liu","year":"2021","journal-title":"Small Struct."},{"key":"ref_85","doi-asserted-by":"crossref","first-page":"10112","DOI":"10.1021\/acs.chemrev.4c00174","article-title":"Synthesis, Modulation, and Application of Two-Dimensional TMD Heterostructures","volume":"124","author":"Wu","year":"2024","journal-title":"Chem. Rev."},{"key":"ref_86","doi-asserted-by":"crossref","first-page":"153498","DOI":"10.1016\/j.apsusc.2022.153498","article-title":"Performance prediction of 2D vertically stacked MoS2-WS2 heterostructures base on first-principles theory and Pearson correlation coefficient","volume":"596","author":"Tang","year":"2022","journal-title":"Appl. Surf. Sci."},{"key":"ref_87","doi-asserted-by":"crossref","first-page":"15292","DOI":"10.1021\/acs.jpcc.1c03961","article-title":"High electrocatalytic activity of defected MX2\/graphene heterostructures (M = Mo, W; X = S, Se) for hydrogen evolution reaction","volume":"125","author":"Chen","year":"2021","journal-title":"J. Phys. Chem. C"},{"key":"ref_88","doi-asserted-by":"crossref","first-page":"13377","DOI":"10.1016\/j.ceramint.2020.02.119","article-title":"Two-dimensional M2CO2\/MoS2 (M = Ti, Zr and Hf) van der Waals heterostructures for overall water splitting: A density functional theory study","volume":"46","author":"Xu","year":"2020","journal-title":"Ceram. Int."},{"key":"ref_89","doi-asserted-by":"crossref","first-page":"154014","DOI":"10.1016\/j.apsusc.2022.154014","article-title":"Modulating the electronic structures and potential applications of Zr2CO2\/MSe2 (M = Mo, W) heterostructures by different stacking modes: A density functional theory calculation","volume":"599","author":"Xu","year":"2022","journal-title":"Appl. Surf. Sci."},{"key":"ref_90","doi-asserted-by":"crossref","first-page":"404002","DOI":"10.1088\/1361-6528\/ab2c16","article-title":"Investigation of atomic and electronic properties of 2D-MoS2\/3D-GaN mixed-dimensional heterostructures","volume":"30","author":"Sung","year":"2019","journal-title":"Nanotechnology"},{"key":"ref_91","doi-asserted-by":"crossref","first-page":"360","DOI":"10.1186\/s11671-019-3181-x","article-title":"Investigation of band alignment for hybrid 2D-MoS2\/3D-\u03b2-Ga2O3 heterojunctions with nitridation","volume":"14","author":"Huan","year":"2019","journal-title":"Nanoscale Res. Lett."},{"key":"ref_92","doi-asserted-by":"crossref","first-page":"109586","DOI":"10.1016\/j.mtcomm.2024.109586","article-title":"Study of vacancy defect in 2D\/3D semiconductor heterostructure based on monolayer WSe2 and GaN","volume":"40","author":"Ye","year":"2024","journal-title":"Mater. Today Commun."},{"key":"ref_93","doi-asserted-by":"crossref","first-page":"154720","DOI":"10.1016\/j.apsusc.2022.154720","article-title":"Rationally designed WS2\/C2N layered heterostructures for enhanced photocatalytic hydrogen evolution: Interface and bandgap engineering","volume":"605","author":"Li","year":"2022","journal-title":"Appl. Surf. Sci."},{"key":"ref_94","doi-asserted-by":"crossref","first-page":"16449","DOI":"10.1021\/am502925j","article-title":"Graphitic carbon nitride: Synthesis, properties, and applications in catalysis","volume":"6","author":"Zhu","year":"2014","journal-title":"ACS Appl. Mater. Interfaces"},{"key":"ref_95","doi-asserted-by":"crossref","first-page":"76","DOI":"10.1038\/nmat2317","article-title":"A metal-free polymeric photocatalyst for hydrogen production from water under visible light","volume":"8","author":"Wang","year":"2009","journal-title":"Nat. Mater."},{"key":"ref_96","doi-asserted-by":"crossref","first-page":"108745","DOI":"10.1016\/j.jece.2022.108745","article-title":"An overview of the current progress of graphitic carbon nitride and its multifunctional applications","volume":"10","author":"Syed","year":"2022","journal-title":"J. Environ. Chem. Eng."},{"key":"ref_97","doi-asserted-by":"crossref","first-page":"693","DOI":"10.1016\/j.carbon.2019.04.104","article-title":"Graphitic carbon nitride (g\u2013C3N4)\u2013based metal-free photocatalysts for water splitting: A review","volume":"149","author":"Mishra","year":"2019","journal-title":"Carbon"},{"key":"ref_98","doi-asserted-by":"crossref","first-page":"304","DOI":"10.1016\/j.cherd.2021.11.006","article-title":"A review of recent progress on photocatalytic carbon dioxide reduction into sustainable energy products using carbon nitride","volume":"177","author":"Pachaiappan","year":"2022","journal-title":"Chem. Eng. Res. Des."},{"key":"ref_99","doi-asserted-by":"crossref","first-page":"141708","DOI":"10.1016\/j.chemosphere.2024.141708","article-title":"Light harvesting enhancement through band structure engineering in graphite carbon nitride\/polydopamine nanocomposite photocatalyst: Addressing persistent organophosphorus pesticide pollution in water systems","volume":"354","author":"Kumar","year":"2024","journal-title":"Chemosphere"},{"key":"ref_100","doi-asserted-by":"crossref","first-page":"132903","DOI":"10.1016\/j.fuel.2024.132903","article-title":"Recent advances in Carbon-nitride based advance materials: Synthesis, characterization and Photo-electrochemical Energy Application: Key Challenges and Prospects","volume":"378","author":"Ajmal","year":"2024","journal-title":"Fuel"},{"key":"ref_101","doi-asserted-by":"crossref","first-page":"265","DOI":"10.1039\/D3SU00382E","article-title":"Graphitic carbon nitride (gC3N4) as an emerging photocatalyst for sustainable environmental applications: A comprehensive review","volume":"2","author":"Bhanderi","year":"2024","journal-title":"RSC Sustain."},{"key":"ref_102","doi-asserted-by":"crossref","first-page":"234","DOI":"10.1186\/s11671-019-3070-3","article-title":"Photocatalytic applications of heterostructure graphitic carbon nitride: Pollutant degradation, hydrogen gas production (water splitting), and CO2 reduction","volume":"14","author":"Darkwah","year":"2019","journal-title":"Nanoscale Res. Lett."},{"key":"ref_103","doi-asserted-by":"crossref","first-page":"502","DOI":"10.1016\/j.carbon.2022.02.004","article-title":"Graphene quantum dots\/carbon nitride heterojunction with enhanced visible-light driven photocatalysis of nitric oxide: An experimental and DFT study","volume":"191","author":"Cui","year":"2022","journal-title":"Carbon"},{"key":"ref_104","doi-asserted-by":"crossref","first-page":"141163","DOI":"10.1016\/j.cplett.2024.141163","article-title":"Enhanced photocatalytic properties of s-triazine-based-g-C3N4\/BlueP and g-C3N4\/G\/BlueP vdW heterostructures: A DFT study","volume":"841","author":"Cai","year":"2024","journal-title":"Chem. Phys. Lett."},{"key":"ref_105","doi-asserted-by":"crossref","first-page":"119310","DOI":"10.1016\/j.apcatb.2020.119310","article-title":"Photocatalytic properties of novel two-dimensional B4C3\/g-C3N4 van der Waals heterojunction with moderate bandgap and high carrier mobility: A theoretical study","volume":"278","author":"Mahmood","year":"2020","journal-title":"Appl. Catal. B Environ."},{"key":"ref_106","doi-asserted-by":"crossref","first-page":"485703","DOI":"10.1088\/1361-648X\/ac2331","article-title":"First-principles study on the strain-mediated g-C3N4\/blue phosphorene heterostructures for promising photocatalytic performance","volume":"33","author":"Zhan","year":"2021","journal-title":"J. Phys. Condens. Matter"},{"key":"ref_107","doi-asserted-by":"crossref","first-page":"23762","DOI":"10.1021\/acsomega.0c02804","article-title":"Two-dimensional CdX\/C2N (X= S, Se) heterostructures as potential photocatalysts for water splitting: A DFT study","volume":"5","author":"Larsson","year":"2020","journal-title":"ACS Omega"},{"key":"ref_108","doi-asserted-by":"crossref","first-page":"12364","DOI":"10.1016\/j.ijhydene.2022.12.146","article-title":"DFT study on type-II photocatalyst for overall water splitting: G-GaN\/C2N van der Waals heterostructure","volume":"48","author":"Huang","year":"2023","journal-title":"Int. J. Hydrogen Energy"},{"key":"ref_109","doi-asserted-by":"crossref","first-page":"18A301","DOI":"10.1063\/1.4869598","article-title":"Perspective: Fifty years of density-functional theory in chemical physics","volume":"140","author":"Becke","year":"2014","journal-title":"J. Chem. Phys."},{"key":"ref_110","doi-asserted-by":"crossref","first-page":"215604","DOI":"10.1088\/1361-648X\/aa6b9a","article-title":"A density functional theory study of the influence of exchange-correlation functionals on the properties of FeAs","volume":"29","author":"Griffin","year":"2017","journal-title":"J. Phys. Condens. Matter"},{"key":"ref_111","doi-asserted-by":"crossref","first-page":"1369","DOI":"10.1103\/PhysRevB.39.1369","article-title":"Absence of discontinuity in the exchange-correlation potential in the band-gap problem at finite temperature","volume":"39","author":"Ng","year":"1989","journal-title":"Phys. Rev. B"},{"key":"ref_112","doi-asserted-by":"crossref","first-page":"1888","DOI":"10.1103\/PhysRevLett.51.1888","article-title":"Density-functional theory of the energy gap","volume":"51","author":"Sham","year":"1983","journal-title":"Phys. Rev. Lett."},{"key":"ref_113","doi-asserted-by":"crossref","unstructured":"Yuk, S.F., Sargin, I., Meyer, N., Krogel, J.T., Beckman, S.P., and Cooper, V.R. (2024). Putting error bars on density functional theory. Sci. Rep., 14.","DOI":"10.1038\/s41598-024-69194-w"},{"key":"ref_114","doi-asserted-by":"crossref","first-page":"125116","DOI":"10.1103\/PhysRevB.78.125116","article-title":"Approximation to density functional theory for the calculation of band gaps of semiconductors","volume":"78","author":"Ferreira","year":"2008","journal-title":"Phys. Rev. B\u2014Condens. Matter Mater. Phys."},{"key":"ref_115","doi-asserted-by":"crossref","first-page":"5390","DOI":"10.1103\/PhysRevB.34.5390","article-title":"Electron correlation in semiconductors and insulators: Band gaps and quasiparticle energies","volume":"34","author":"Hybertsen","year":"1986","journal-title":"Phys. Rev. B"},{"key":"ref_116","doi-asserted-by":"crossref","first-page":"A796","DOI":"10.1103\/PhysRev.139.A796","article-title":"New method for calculating the one-particle Green\u2019s function with application to the electron-gas problem","volume":"139","author":"Hedin","year":"1965","journal-title":"Phys. Rev."},{"key":"ref_117","doi-asserted-by":"crossref","first-page":"11760","DOI":"10.1021\/acs.jpclett.2c03148","article-title":"Non-adiabatic exciton dynamics in van der Waals heterostructures","volume":"13","author":"Liu","year":"2022","journal-title":"J. Phys. Chem. Lett."},{"key":"ref_118","doi-asserted-by":"crossref","first-page":"1900344","DOI":"10.1002\/andp.201900344","article-title":"Van Der Waals Heterostructures with Spin-Orbit Coupling","volume":"532","author":"Rossi","year":"2020","journal-title":"Ann. Phys."},{"key":"ref_119","doi-asserted-by":"crossref","first-page":"125440","DOI":"10.1103\/PhysRevB.90.125440","article-title":"Transition-metal dichalcogenide bilayers: Switching materials for spintronic and valleytronic applications","volume":"90","author":"Zibouche","year":"2014","journal-title":"Phys. Rev. B"},{"key":"ref_120","doi-asserted-by":"crossref","first-page":"204102","DOI":"10.1063\/5.0122394","article-title":"Current density functional framework for spin\u2013orbit coupling","volume":"157","author":"Holzer","year":"2022","journal-title":"J. Chem. Phys."},{"key":"ref_121","doi-asserted-by":"crossref","first-page":"25907","DOI":"10.1021\/acsami.2c04403","article-title":"Predicting van der Waals heterostructures by a combined machine learning and density functional theory approach","volume":"14","author":"Willhelm","year":"2022","journal-title":"ACS Appl. Mater. 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