{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,6,2]],"date-time":"2026-06-02T11:12:26Z","timestamp":1780398746392,"version":"3.54.1"},"reference-count":65,"publisher":"MDPI AG","issue":"7","license":[{"start":{"date-parts":[[2025,3,26]],"date-time":"2025-03-26T00:00:00Z","timestamp":1742947200000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"name":"Research Project of Fuzhou Science and Technology Innovation and Entrepreneurship","award":["2023-R-001"],"award-info":[{"award-number":["2023-R-001"]}]},{"name":"Research Project of Fuzhou Science and Technology Innovation and Entrepreneurship","award":["MFK23010"],"award-info":[{"award-number":["MFK23010"]}]},{"name":"Research Project of Fuzhou Science and Technology Innovation and Entrepreneurship","award":["MJY21024"],"award-info":[{"award-number":["MJY21024"]}]},{"name":"Research Project of Fashu Foundation","award":["2023-R-001"],"award-info":[{"award-number":["2023-R-001"]}]},{"name":"Research Project of Fashu Foundation","award":["MFK23010"],"award-info":[{"award-number":["MFK23010"]}]},{"name":"Research Project of Fashu Foundation","award":["MJY21024"],"award-info":[{"award-number":["MJY21024"]}]},{"name":"Minjiang University","award":["2023-R-001"],"award-info":[{"award-number":["2023-R-001"]}]},{"name":"Minjiang University","award":["MFK23010"],"award-info":[{"award-number":["MFK23010"]}]},{"name":"Minjiang University","award":["MJY21024"],"award-info":[{"award-number":["MJY21024"]}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Molecules"],"abstract":"<jats:p>Chalcogenide perovskites have shown great potential for photovoltaic applications. Most researchers have begun to pay close attention to the crystal synthesis, phase stability, and optoelectronic properties of chalcogenide perovskites AMX3 (A = Ca, Sr, Ba; M = Ti, Zr, Hf, Sn; X = S, Se). At present, the A-site metal cations are mainly limited to alkaline earth metal cations in the literature. The replacement of the alkaline earth metal cations by Yb2+ is proposed as an alternative for chalcogenide perovskites. In this study, the phase stability, and mechanical, electronic, optical, and photovoltaic properties of novel chalcogenides YbMX3 (M = Zr, Hf; X = S, Se) are theoretically evaluated in detail for the first time. It is mentioned that YbZrS3 and YbHfS3 are marginally thermodynamically stable while YbZrSe3 and YbHfSe3 exhibit superior phase stability against decomposition. Good mechanical and dynamical stability of these chalcogenide perovskites are verified, and they are all ductile materials. The accurate electronic structure calculations suggest that the predicted direct bandgap of YbMSe3 (M = Zr, Hf) is within 1.3\u20131.7 eV. Additionally, the small effective mass and low exciton binding energy of YbMSe3 (M = Zr, Hf) are favorable for their photovoltaic applications. However, YbZrS3 and YbHfS3 show larger direct band gaps with a change from 1.92 to 2.27 eV. The optical and photovoltaic properties of these compounds are thoroughly studied. In accordance with their band gaps, YbZrSe3 and YbHfSe3 are discovered to exhibit high visible-light absorption coefficients. The maximum conversion efficiency analysis shows that YbMSe3 (M = Zr, Hf) can achieve an excellent efficiency, especially for YbZrSe3, whose efficiency can reach ~32% in a film thickness of 1 \u03bcm. Overall, our study uncovers that YbZrSe3 is an ideal stable photovoltaic material with a high efficiency comparable to those of lead-based halide perovskites.<\/jats:p>","DOI":"10.3390\/molecules30071468","type":"journal-article","created":{"date-parts":[[2025,3,26]],"date-time":"2025-03-26T09:13:26Z","timestamp":1742980406000},"page":"1468","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":1,"title":["Computational Discovery of Novel Chalcogenide Perovskites YbMX3 (M = Zr, Hf; X = S, Se) for Optoelectronics"],"prefix":"10.3390","volume":"30","author":[{"given":"Qingyu","family":"Li","sequence":"first","affiliation":[{"name":"College of Materials Science and Engineering, Fujian Normal University, Fuzhou 350007, China"},{"name":"College of Materials and Chemical Engineering, Minjiang University, Fuzhou 350108, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Helong","family":"Wu","sequence":"additional","affiliation":[{"name":"College of Materials and Chemical Engineering, Minjiang University, Fuzhou 350108, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Weiguo","family":"Li","sequence":"additional","affiliation":[{"name":"College of Materials Science and Engineering, Fujian Normal University, Fuzhou 350007, China"},{"name":"College of Materials and Chemical Engineering, Minjiang University, Fuzhou 350108, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Jiming","family":"Zhang","sequence":"additional","affiliation":[{"name":"Zhongpu Technology (Fuzhou) Co., Ltd., Fuzhou 350108, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-8515-2438","authenticated-orcid":false,"given":"Rongjian","family":"Sa","sequence":"additional","affiliation":[{"name":"College of Materials and Chemical Engineering, Minjiang University, Fuzhou 350108, China"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"1968","published-online":{"date-parts":[[2025,3,26]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"506","DOI":"10.1038\/nphoton.2014.134","article-title":"The emergence of perovskite solar cells","volume":"8","author":"Green","year":"2014","journal-title":"Nat. Photonics"},{"key":"ref_2","doi-asserted-by":"crossref","first-page":"476","DOI":"10.1038\/nature14133","article-title":"Compositional engineering of perovskite materials for high-performance solar cells","volume":"517","author":"Jeon","year":"2015","journal-title":"Nature"},{"key":"ref_3","doi-asserted-by":"crossref","first-page":"151","DOI":"10.1126\/science.aad5845","article-title":"A mixed-cation lead mixed-halide perovskite absorber for tandem solar cells","volume":"351","author":"McMeekin","year":"2016","journal-title":"Science"},{"key":"ref_4","doi-asserted-by":"crossref","first-page":"1401","DOI":"10.1126\/science.aaf4603","article-title":"Lead halides join the top optoelectronic league","volume":"351","author":"Yablonovitch","year":"2016","journal-title":"Science"},{"key":"ref_5","doi-asserted-by":"crossref","first-page":"6050","DOI":"10.1021\/ja809598r","article-title":"Organometal Halide Perovskites as Visible-Light Sensitizers for Photovoltaic Cells","volume":"131","author":"Kojima","year":"2009","journal-title":"J. Am. Chem. Soc."},{"key":"ref_6","doi-asserted-by":"crossref","first-page":"316","DOI":"10.1038\/nature12340","article-title":"Sequential deposition as a route to high-performance perovskite-sensitized solar cells","volume":"499","author":"Burschka","year":"2013","journal-title":"Nature"},{"key":"ref_7","doi-asserted-by":"crossref","first-page":"395","DOI":"10.1038\/nature12509","article-title":"Efficient planar heterojunction perovskite solar cells by vapour deposition","volume":"501","author":"Liu","year":"2013","journal-title":"Nature"},{"key":"ref_8","doi-asserted-by":"crossref","first-page":"542","DOI":"10.1126\/science.1254050","article-title":"Interface engineering of highly efficient perovskite solar cells","volume":"345","author":"Zhou","year":"2014","journal-title":"Science"},{"key":"ref_9","doi-asserted-by":"crossref","first-page":"724","DOI":"10.1038\/s41586-023-05825-y","article-title":"Controlled growth of perovskite layers with volatile alkylammonium chlorides","volume":"616","author":"Park","year":"2023","journal-title":"Nature"},{"key":"ref_10","doi-asserted-by":"crossref","first-page":"122956","DOI":"10.1016\/j.jssc.2022.122956","article-title":"Revealing the influence of B-site doping on the physical properties of CsPbI3: A DFT investigation","volume":"309","author":"Sa","year":"2022","journal-title":"J. Solid State Chem."},{"key":"ref_11","doi-asserted-by":"crossref","first-page":"121577","DOI":"10.1016\/j.jssc.2020.121577","article-title":"The effect of organic cation doping on the stability and optoelectronic properties of \u03b1-CsPbI3","volume":"290","author":"Sa","year":"2020","journal-title":"J. Solid State Chem."},{"key":"ref_12","doi-asserted-by":"crossref","first-page":"162165","DOI":"10.1016\/j.jallcom.2021.162165","article-title":"Density functional study of structural, electronic and optical properties of bromine-doped CsPbI3 with the tetragonal symmetry","volume":"892","author":"Lin","year":"2022","journal-title":"J. Alloys Compd."},{"key":"ref_13","doi-asserted-by":"crossref","first-page":"13434","DOI":"10.1021\/acs.jpcc.0c02423","article-title":"An Emerging All-Inorganic CsSnxPb1\u2013xBr3 (0 \u2264 x \u2264 1) Perovskite Single Crystal: Insight on Structural Phase Transition and Electronic Properties","volume":"124","author":"Xian","year":"2020","journal-title":"J. Phys. Chem. C"},{"key":"ref_14","doi-asserted-by":"crossref","first-page":"6668","DOI":"10.1021\/acs.chemmater.8b01808","article-title":"Stabilization of \u03b1-CsPbI3 in Ambient Room Temperature Conditions by Incorporating Eu into CsPbI3","volume":"30","author":"Jena","year":"2018","journal-title":"Chem. Mater."},{"key":"ref_15","doi-asserted-by":"crossref","first-page":"11435","DOI":"10.1021\/jacs.9b06055","article-title":"Kinetically Stable Single Crystals of Perovskite-Phase CsPbI3","volume":"141","author":"Straus","year":"2019","journal-title":"J. Am. Chem. Soc."},{"key":"ref_16","doi-asserted-by":"crossref","first-page":"11716","DOI":"10.1021\/jacs.8b06050","article-title":"Thermodynamically Stable Orthorhombic \u03b3-CsPbI3 Thin Films for High-Performance Photovoltaics","volume":"140","author":"Zhao","year":"2018","journal-title":"J. Am. Chem. Soc."},{"key":"ref_17","doi-asserted-by":"crossref","first-page":"16691","DOI":"10.1002\/anie.201910800","article-title":"The Role of Dimethylammonium Iodide in CsPbI3 Perovskite Fabrication: Additive or Dopant?","volume":"58","author":"Wang","year":"2019","journal-title":"Angew. Chem. Int. Ed."},{"key":"ref_18","doi-asserted-by":"crossref","first-page":"6335","DOI":"10.1021\/acsaem.2c00704","article-title":"Synthesis of BaZrS3 Perovskite Thin Films at a Moderate Temperature on Conductive Substrates","volume":"5","author":"Comparotto","year":"2022","journal-title":"ACS Appl. Energy Mater."},{"key":"ref_19","doi-asserted-by":"crossref","first-page":"12032","DOI":"10.1039\/D2TC02253B","article-title":"Understanding the structure-band gap relationship in SrZrS3 at elevated temperatures: A detailed NPT MD study","volume":"10","author":"Jaykhedkar","year":"2022","journal-title":"J. Mater. Chem. C"},{"key":"ref_20","doi-asserted-by":"crossref","first-page":"6894","DOI":"10.1021\/acs.chemmater.2c01289","article-title":"On the Phase Stability of Chalcogenide Perovskites","volume":"34","author":"Jess","year":"2022","journal-title":"Chem. Mater."},{"key":"ref_21","doi-asserted-by":"crossref","first-page":"16392","DOI":"10.1039\/D0TC04516K","article-title":"Emerging piezochromism in lead free alkaline earth chalcogenide perovskite AZrS3 (A = Mg, Ca, Sr and Ba) under pressure","volume":"8","author":"Majumdar","year":"2020","journal-title":"J. Mater. Chem. C"},{"key":"ref_22","doi-asserted-by":"crossref","first-page":"7402","DOI":"10.1021\/acs.inorgchem.8b01038","article-title":"Insights on the Synthesis, Crystal and Electronic Structures, and Optical and Thermoelectric Properties of Sr1\u2013xSbxHfSe3 Orthorhombic Perovskite","volume":"57","author":"Moroz","year":"2018","journal-title":"Inorg. Chem."},{"key":"ref_23","doi-asserted-by":"crossref","first-page":"116","DOI":"10.1038\/s41524-019-0253-5","article-title":"Ultralow lattice thermal conductivity of chalcogenide perovskite CaZrSe3 contributes to high thermoelectric figure of merit","volume":"5","author":"Adu","year":"2019","journal-title":"npj Comput. Mater."},{"key":"ref_24","doi-asserted-by":"crossref","first-page":"3892","DOI":"10.1039\/D1TC00374G","article-title":"Examining the electron transport in chalcogenide perovskite BaZrS3","volume":"9","author":"Koratkar","year":"2021","journal-title":"J. Mater. Chem. C"},{"key":"ref_25","doi-asserted-by":"crossref","first-page":"11751","DOI":"10.1021\/acs.jpcc.2c02286","article-title":"Anisotropic Chalcogenide Perovskite CaZrS3: A Promising Thermoelectric Material","volume":"126","author":"Song","year":"2022","journal-title":"J. Phys. Chem. C"},{"key":"ref_26","doi-asserted-by":"crossref","first-page":"18234","DOI":"10.1021\/jacs.2c06985","article-title":"Solution Deposition for Chalcogenide Perovskites: A Low-Temperature Route to BaMS3 Materials (M = Ti, Zr, Hf)","volume":"144","author":"Turnley","year":"2022","journal-title":"J. Am. Chem. Soc."},{"key":"ref_27","doi-asserted-by":"crossref","first-page":"104317","DOI":"10.1016\/j.nanoen.2019.104317","article-title":"Realization of BaZrS3 chalcogenide perovskite thin films for optoelectronics","volume":"68","author":"Wei","year":"2020","journal-title":"Nano Energy"},{"key":"ref_28","doi-asserted-by":"crossref","first-page":"2976","DOI":"10.1007\/s40843-021-1683-0","article-title":"Defect tolerance in chalcogenide perovskite photovoltaic material BaZrS3","volume":"64","author":"Wu","year":"2021","journal-title":"Sci. China Mater."},{"key":"ref_29","doi-asserted-by":"crossref","first-page":"15928","DOI":"10.1021\/jacs.2c06168","article-title":"Low-Temperature, Solution-Based Synthesis of Luminescent Chalcogenide Perovskite BaZrS3 Nanoparticles","volume":"144","author":"Yang","year":"2022","journal-title":"J. Am. Chem. Soc."},{"key":"ref_30","doi-asserted-by":"crossref","first-page":"100689","DOI":"10.1016\/j.mtener.2021.100689","article-title":"Investigation of the photovoltaic properties of BaHf1-xZrxS3 (x \u2264 1) chalcogenide perovskites using first principles calculations","volume":"20","author":"Chami","year":"2021","journal-title":"Mater. Today Energy"},{"key":"ref_31","doi-asserted-by":"crossref","first-page":"235206","DOI":"10.1103\/PhysRevB.104.235206","article-title":"Cerium-based lead-free chalcogenide perovskites for photovoltaics","volume":"104","author":"Du","year":"2021","journal-title":"Phys. Rev. B"},{"key":"ref_32","doi-asserted-by":"crossref","first-page":"821","DOI":"10.1021\/acs.chemmater.5b04213","article-title":"Alloying and Defect Control within Chalcogenide Perovskites for Optimized Photovoltaic Application","volume":"28","author":"Meng","year":"2016","journal-title":"Chem. Mater."},{"key":"ref_33","doi-asserted-by":"crossref","first-page":"581","DOI":"10.1021\/nl504046x","article-title":"Chalcogenide Perovskites for Photovoltaics","volume":"15","author":"Sun","year":"2015","journal-title":"Nano Lett."},{"key":"ref_34","doi-asserted-by":"crossref","first-page":"129","DOI":"10.1016\/j.nanoen.2016.02.020","article-title":"Chalcogenide perovskites\u2014An emerging class of ionic semiconductors","volume":"22","author":"Perera","year":"2016","journal-title":"Nano Energy"},{"key":"ref_35","doi-asserted-by":"crossref","first-page":"13755","DOI":"10.1039\/D3CP01522J","article-title":"Computational study of the fundamental properties of Zr-based chalcogenide perovskites for optoelectronics","volume":"25","author":"Liu","year":"2023","journal-title":"Phys. Chem. Chem. Phys."},{"key":"ref_36","doi-asserted-by":"crossref","first-page":"1700216","DOI":"10.1002\/aenm.201700216","article-title":"Perovskite Chalcogenides with Optimal Bandgap and Desired Optical Absorption for Photovoltaic Devices","volume":"7","author":"Ju","year":"2017","journal-title":"Adv. Energy Mater."},{"key":"ref_37","doi-asserted-by":"crossref","first-page":"158966","DOI":"10.1016\/j.jallcom.2021.158966","article-title":"Understanding the stability concerns and electronic structure of CsYbX3 (X = Cl,Br) halidoperovskites for optoelectronic applications","volume":"867","author":"Khandy","year":"2021","journal-title":"J. Alloys Compd."},{"key":"ref_38","doi-asserted-by":"crossref","first-page":"687","DOI":"10.1016\/j.jmrt.2020.12.052","article-title":"Pressure induced structural, electronic, optical and thermal properties of CsYbBr3, a theoretical investigation","volume":"10","author":"Saeed","year":"2021","journal-title":"J. Mater. Res. Technol."},{"key":"ref_39","doi-asserted-by":"crossref","first-page":"309","DOI":"10.1140\/epjp\/s13360-020-00325-8","article-title":"Insight into pressure tunable structural, electronic and optical properties of via DFT calculations","volume":"135","author":"Ali","year":"2020","journal-title":"Eur. Phys. J. Plus"},{"key":"ref_40","doi-asserted-by":"crossref","first-page":"015002","DOI":"10.1149\/2162-8777\/abd880","article-title":"Study of Optoelectronic and Thermoelectric Characteristics of Cesium Based Halides CsYbX3 (X = Br, Cl) for Clean Energy Harvesting","volume":"10","author":"Shahzad","year":"2021","journal-title":"ECS J. Solid State Sci. Technol."},{"key":"ref_41","doi-asserted-by":"crossref","first-page":"095806","DOI":"10.1088\/1402-4896\/ac04dc","article-title":"Electronic, optical, and transport properties of RbYbX3 (X = Cl, Br) for solar cells and renewable energy: A quantum DFT study","volume":"96","author":"Mahmood","year":"2021","journal-title":"Phys. Scr."},{"key":"ref_42","doi-asserted-by":"crossref","first-page":"413650","DOI":"10.1016\/j.physb.2021.413650","article-title":"Electronic phase transition from semiconducting to metallic in cubic halide CsYbCl3 perovskite under hydrostatic pressure","volume":"630","author":"Molla","year":"2022","journal-title":"Phys. B Condens. Matter"},{"key":"ref_43","doi-asserted-by":"crossref","first-page":"110117","DOI":"10.1016\/j.jpcs.2021.110117","article-title":"Study of optical and thermoelectric properties of ZYbI3 (Z = Rb, Cs) for solar cells and renewable energy; Modelling by density functional theory","volume":"155","author":"Mahmood","year":"2021","journal-title":"J. Phys. Chem. Solids"},{"key":"ref_44","doi-asserted-by":"crossref","first-page":"033708","DOI":"10.1063\/1.3681817","article-title":"Properties of single crystalline AZn2Sb2 (A \u2009= Ca, Eu, Yb)","volume":"111","author":"May","year":"2012","journal-title":"J. Appl. Phys."},{"key":"ref_45","doi-asserted-by":"crossref","first-page":"124057","DOI":"10.1016\/j.jssc.2023.124057","article-title":"Theoretical exploration of the structure and physical properties of YbZn2X2 (X = N, P, As, Sb)","volume":"323","author":"Sa","year":"2023","journal-title":"J. Solid State Chem."},{"key":"ref_46","doi-asserted-by":"crossref","first-page":"15","DOI":"10.1016\/0927-0256(96)00008-0","article-title":"Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set","volume":"6","author":"Kresse","year":"1996","journal-title":"Comput. Mater. Sci."},{"key":"ref_47","doi-asserted-by":"crossref","first-page":"17953","DOI":"10.1103\/PhysRevB.50.17953","article-title":"Projector augmented-wave method","volume":"50","year":"1994","journal-title":"Phys. Rev. B"},{"key":"ref_48","doi-asserted-by":"crossref","first-page":"3865","DOI":"10.1103\/PhysRevLett.77.3865","article-title":"Generalized Gradient Approximation Made Simple","volume":"77","author":"Perdew","year":"1996","journal-title":"Phys. Rev. Lett."},{"key":"ref_49","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1016\/j.scriptamat.2015.07.021","article-title":"First principles phonon calculations in materials science","volume":"108","author":"Togo","year":"2015","journal-title":"Scr. Mater."},{"key":"ref_50","doi-asserted-by":"crossref","first-page":"174101","DOI":"10.1063\/1.2085170","article-title":"Energy band gaps and lattice parameters evaluated with the Heyd-Scuseria-Ernzerhof screened hybrid functional","volume":"123","author":"Heyd","year":"2005","journal-title":"J. Chem. Phys."},{"key":"ref_51","doi-asserted-by":"crossref","first-page":"068701","DOI":"10.1103\/PhysRevLett.108.068701","article-title":"Identification of Potential Photovoltaic Absorbers Based on First-Principles Spectroscopic Screening of Materials","volume":"108","author":"Yu","year":"2012","journal-title":"Phys. Rev. Lett."},{"key":"ref_52","doi-asserted-by":"crossref","first-page":"1272","DOI":"10.1107\/S0021889811038970","article-title":"VESTA\u20053 for three-dimensional visualization of crystal, volumetric and morphology data","volume":"44","author":"Momma","year":"2011","journal-title":"J. Appl. Cryst."},{"key":"ref_53","doi-asserted-by":"crossref","first-page":"108033","DOI":"10.1016\/j.cpc.2021.108033","article-title":"VASPKIT: A user-friendly interface facilitating high-throughput computing and analysis using VASP code","volume":"267","author":"Wang","year":"2021","journal-title":"Comput. Phys. Commun."},{"key":"ref_54","doi-asserted-by":"crossref","first-page":"751","DOI":"10.1107\/S0567739476001551","article-title":"Revised effective ionic radii and systematic studies of interatomic distances in halides and chalcogenides","volume":"32","author":"Shannon","year":"1976","journal-title":"Acta Cryst."},{"key":"ref_55","doi-asserted-by":"crossref","first-page":"011002","DOI":"10.1063\/1.4812323","article-title":"Commentary: The Materials Project: A materials genome approach to accelerating materials innovation","volume":"1","author":"Jain","year":"2013","journal-title":"APL Mater."},{"key":"ref_56","doi-asserted-by":"crossref","first-page":"224104","DOI":"10.1103\/PhysRevB.90.224104","article-title":"Necessary and sufficient elastic stability conditions in various crystal systems","volume":"90","author":"Mouhat","year":"2014","journal-title":"Phys. Rev. B"},{"key":"ref_57","doi-asserted-by":"crossref","first-page":"349","DOI":"10.1088\/0370-1298\/65\/5\/307","article-title":"The Elastic Behaviour of a Crystalline Aggregate","volume":"65","author":"Hill","year":"1952","journal-title":"Proc. Phys. Soc. A"},{"key":"ref_58","doi-asserted-by":"crossref","first-page":"823","DOI":"10.1080\/14786440808520496","article-title":"XCII. Relations between the elastic moduli and the plastic properties of polycrystalline pure metals","volume":"45","author":"Pugh","year":"1954","journal-title":"Philos. Mag. A"},{"key":"ref_59","doi-asserted-by":"crossref","first-page":"510","DOI":"10.1063\/1.1736034","article-title":"Detailed Balance Limit of Efficiency of p-n Junction Solar Cells","volume":"32","author":"Shockley","year":"1961","journal-title":"J. Appl. Phys."},{"key":"ref_60","doi-asserted-by":"crossref","first-page":"2944","DOI":"10.1063\/1.345414","article-title":"Intrinsic concentration, effective densities of states, and effective mass in silicon","volume":"67","author":"Green","year":"1990","journal-title":"J. Appl. Phys."},{"key":"ref_61","doi-asserted-by":"crossref","first-page":"876","DOI":"10.1021\/acs.jpclett.7b00003","article-title":"First-Principles Study of Novel Two-Dimensional (C4H9NH3)2PbX4 Perovskites for Solar Cell Absorbers","volume":"8","author":"Wang","year":"2017","journal-title":"J. Phys. Chem. Lett."},{"key":"ref_62","doi-asserted-by":"crossref","first-page":"123055","DOI":"10.1016\/j.jssc.2022.123055","article-title":"The difference on the physical properties between CsPbX3 and Cs2PbX6: A comparative study","volume":"310","author":"Peng","year":"2022","journal-title":"J. Solid State Chem."},{"key":"ref_63","doi-asserted-by":"crossref","first-page":"9091","DOI":"10.1039\/C4TA01198H","article-title":"Efficient carrier transport in halide perovskites: Theoretical perspectives","volume":"2","author":"Du","year":"2014","journal-title":"J. Mater. Chem. A"},{"key":"ref_64","doi-asserted-by":"crossref","first-page":"221104","DOI":"10.1063\/1.4922150","article-title":"The efficiency limit of CH3NH3PbI3 perovskite solar cells","volume":"106","author":"Sha","year":"2015","journal-title":"Appl. Phys. Lett."},{"key":"ref_65","doi-asserted-by":"crossref","first-page":"024039","DOI":"10.1103\/PhysRevApplied.12.024039","article-title":"Maximum Efficiencies and Performance-Limiting Factors of Inorganic and Hybrid Perovskite Solar Cells","volume":"12","author":"Kato","year":"2019","journal-title":"Phys. Rev. Appl."}],"container-title":["Molecules"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/www.mdpi.com\/1420-3049\/30\/7\/1468\/pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2025,10,9]],"date-time":"2025-10-09T17:00:39Z","timestamp":1760029239000},"score":1,"resource":{"primary":{"URL":"https:\/\/www.mdpi.com\/1420-3049\/30\/7\/1468"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2025,3,26]]},"references-count":65,"journal-issue":{"issue":"7","published-online":{"date-parts":[[2025,4]]}},"alternative-id":["molecules30071468"],"URL":"https:\/\/doi.org\/10.3390\/molecules30071468","relation":{},"ISSN":["1420-3049"],"issn-type":[{"value":"1420-3049","type":"electronic"}],"subject":[],"published":{"date-parts":[[2025,3,26]]}}}