{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,6,19]],"date-time":"2026-06-19T00:46:20Z","timestamp":1781829980806,"version":"3.54.5"},"reference-count":68,"publisher":"IOP Publishing","issue":"1","license":[{"start":{"date-parts":[[2023,12,5]],"date-time":"2023-12-05T00:00:00Z","timestamp":1701734400000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/creativecommons.org\/licenses\/by\/4.0"},{"start":{"date-parts":[[2023,12,5]],"date-time":"2023-12-05T00:00:00Z","timestamp":1701734400000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/iopscience.iop.org\/info\/page\/text-and-data-mining"}],"funder":[{"name":"NAISS","award":["2023\/5-226"],"award-info":[{"award-number":["2023\/5-226"]}]},{"name":"Research Links","award":["2017-05447"],"award-info":[{"award-number":["2017-05447"]}]},{"name":"CINECA Supercomputing Centre"},{"DOI":"10.13039\/501100004359","name":"Swedish Research Council","doi-asserted-by":"crossref","award":["2018-05973"],"award-info":[{"award-number":["2018-05973"]}],"id":[{"id":"10.13039\/501100004359","id-type":"DOI","asserted-by":"crossref"}]}],"content-domain":{"domain":["iopscience.iop.org"],"crossmark-restriction":false},"short-container-title":["2D Mater."],"published-print":{"date-parts":[[2024,1,1]]},"abstract":"<jats:title>Abstract<\/jats:title>\n               <jats:p>The recent growth of two-dimensional (2D) layered crystals of MoSi<jats:sub>2<\/jats:sub>N<jats:sub>4<\/jats:sub> and WSi<jats:sub>2<\/jats:sub>N<jats:sub>4<\/jats:sub> has sparked significant interest due to their outstanding properties and potential applications. This development has paved the way for a new and large family of 2D materials with a general formula of <jats:italic>MA<\/jats:italic>\n                  <jats:sub>2<\/jats:sub>\n                  <jats:italic>Z<\/jats:italic>\n                  <jats:sub>4<\/jats:sub>. In this regard, motivated by this exciting family, we propose two structural phases (<jats:italic>1T<\/jats:italic>- and <jats:italic>1H<\/jats:italic>-) of <jats:italic>M<\/jats:italic>Si<jats:sub>2<\/jats:sub>N<jats:sub>4<\/jats:sub> (<jats:italic>M<\/jats:italic> = Ge, Sn, and Pb) monolayers and investigate their structural, vibrational, mechanical, electronic and optical properties by using first-principles methods. The two phases have similar cohesive energies, while the <jats:italic>1T<\/jats:italic> structures are found to be more energetically favorable than their <jats:italic>1H<\/jats:italic> counterparts. The analysis of phonon spectra and <jats:italic>ab initio<\/jats:italic> molecular dynamics simulations indicate that all the suggested monolayers, except for <jats:italic>1H<\/jats:italic>-GeSi<jats:sub>2<\/jats:sub>N<jats:sub>4<\/jats:sub>, are dynamically and thermally stable even at elevated temperatures. The elastic stability and mechanical properties of the proposed crystals are examined by calculating their elastic constants (<jats:italic>C<\/jats:italic>\n                  <jats:sub>\n                     <jats:italic>ij<\/jats:italic>\n                  <\/jats:sub>), in-plane stiffness (<jats:inline-formula>\n                     <jats:tex-math\/>\n                     <mml:math xmlns:mml=\"http:\/\/www.w3.org\/1998\/Math\/MathML\" overflow=\"scroll\">\n                        <mml:msub>\n                           <mml:mi>Y<\/mml:mi>\n                           <mml:mrow>\n                              <mml:mrow>\n                                 <mml:mtext>2D<\/mml:mtext>\n                              <\/mml:mrow>\n                           <\/mml:mrow>\n                        <\/mml:msub>\n                     <\/mml:math>\n                     <jats:inline-graphic xmlns:xlink=\"http:\/\/www.w3.org\/1999\/xlink\" xlink:href=\"tdmad0f2bieqn1.gif\" xlink:type=\"simple\"\/>\n                  <\/jats:inline-formula>), Poisson\u2019s ratio (<jats:italic>\u03bd<\/jats:italic>), and ultimate tensile strain (UTS). Remarkably, the considered systems exhibit prominent mechanical features such as substantial in-plane stiffness and high UTS. The calculated electronic band structures reveal that both the <jats:italic>1T<\/jats:italic>- and <jats:italic>1H<\/jats:italic>-<jats:italic>M<\/jats:italic>Si<jats:sub>2<\/jats:sub>N<jats:sub>4<\/jats:sub> nanosheets are wide-band-gap semiconductors and their energy band gaps span from visible to ultraviolet region of the optical spectrum, suitable for high-performance nanoelectronic device applications. Lastly, the analysis of optical properties shows that the designed systems have isotropic optical spectra, and depending on the type of the system, robust absorption of ultraviolet and visible light (particularly in <jats:italic>1H<\/jats:italic>-PbSi<jats:sub>2<\/jats:sub>N<jats:sub>4<\/jats:sub> monolayer) is predicted. Our study not only introduces new members to the family of 2D <jats:italic>MA<\/jats:italic>\n                  <jats:sub>2<\/jats:sub>\n                  <jats:italic>Z<\/jats:italic>\n                  <jats:sub>4<\/jats:sub> crystals but also unveils their intriguing physical properties and suggests them as promising candidates for diverse nanomechanical and optoelectronic applications.<\/jats:p>","DOI":"10.1088\/2053-1583\/ad0f2b","type":"journal-article","created":{"date-parts":[[2023,11,23]],"date-time":"2023-11-23T22:21:26Z","timestamp":1700778086000},"page":"015016","update-policy":"https:\/\/doi.org\/10.1088\/crossmark-policy","source":"Crossref","is-referenced-by-count":9,"title":["Two-dimensional MSi<sub>2<\/sub>N<sub>4<\/sub> (M = Ge, Sn, and Pb) monolayers: promising new materials for optoelectronic applications"],"prefix":"10.1088","volume":"11","author":[{"given":"Mirali","family":"Jahangirzadeh Varjovi","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Soheil","family":"Ershadrad","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-3687-4223","authenticated-orcid":true,"given":"Biplab","family":"Sanyal","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-5700-4086","authenticated-orcid":true,"given":"Sergio","family":"Tosoni","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"266","published-online":{"date-parts":[[2023,12,5]]},"reference":[{"key":"tdmad0f2bbib1","doi-asserted-by":"publisher","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":"tdmad0f2bbib2","doi-asserted-by":"publisher","first-page":"6225","DOI":"10.1021\/acs.chemrev.6b00558","article-title":"Recent advances in ultrathin two-dimensional nanomaterials","volume":"117","author":"Tan","year":"2017","journal-title":"Chem. Rev."},{"key":"tdmad0f2bbib3","doi-asserted-by":"publisher","first-page":"2898","DOI":"10.1021\/nn400280c","article-title":"Progress, challenges and opportunities in two-dimensional materials beyond graphene","volume":"7","author":"Butler","year":"2013","journal-title":"ACS Nano"},{"key":"tdmad0f2bbib4","doi-asserted-by":"publisher","first-page":"6537","DOI":"10.1039\/C4CS00102H","article-title":"An atlas of two-dimensional materials","volume":"43","author":"Mir\u00f3","year":"2014","journal-title":"Chem. Soc. Rev."},{"key":"tdmad0f2bbib5","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevLett.108.155501","article-title":"Silicene: compelling experimental evidence for graphenelike two-dimensional silicon","volume":"108","author":"Vogt","year":"2012","journal-title":"Phys. Rev. Lett."},{"key":"tdmad0f2bbib6","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevLett.107.076802","article-title":"Quantum spin Hall effect in silicene and two-dimensional germanium","volume":"107","author":"Liu","year":"2011","journal-title":"Phys. Rev. Lett."},{"key":"tdmad0f2bbib7","doi-asserted-by":"publisher","first-page":"227","DOI":"10.1038\/nnano.2014.325","article-title":"Silicene field-effect transistors operating at room temperature","volume":"10","author":"Tao","year":"2015","journal-title":"Nat. Nanotechnol."},{"key":"tdmad0f2bbib8","doi-asserted-by":"publisher","first-page":"3456","DOI":"10.1002\/adma.201301244","article-title":"High-gain phototransistors based on a CVD\u2009MoS2 monolayer","volume":"25","author":"Zhang","year":"2013","journal-title":"Adv. Mater."},{"key":"tdmad0f2bbib9","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevLett.105.136805","article-title":"Atomically thin MoS2 : a new direct-gap semiconductor","volume":"105","author":"Mak","year":"2010","journal-title":"Phys. Rev. Lett."},{"key":"tdmad0f2bbib10","doi-asserted-by":"publisher","first-page":"8277","DOI":"10.1021\/acs.nanolett.5b03835","article-title":"Atomically thin transition-metal dinitrides: high-temperature ferromagnetism and half-metallicity","volume":"15","author":"Wu","year":"2015","journal-title":"Nano Lett."},{"key":"tdmad0f2bbib11","doi-asserted-by":"publisher","first-page":"1","DOI":"10.1038\/natrevmats.2017.33","article-title":"2D transition metal dichalcogenides","volume":"2","author":"Manzeli","year":"2017","journal-title":"Nat. Rev. Mater."},{"key":"tdmad0f2bbib12","doi-asserted-by":"publisher","first-page":"8983","DOI":"10.1021\/jp212558p","article-title":"Stable, single-layer MX2 transition-metal oxides and dichalcogenides in a honeycomb-like structure","volume":"116","author":"Ataca","year":"2012","journal-title":"J. Phys. Chem. C"},{"key":"tdmad0f2bbib13","doi-asserted-by":"publisher","first-page":"699","DOI":"10.1038\/nnano.2012.193","article-title":"Electronics and optoelectronics of two-dimensional transition metal dichalcogenides","volume":"7","author":"Wang","year":"2012","journal-title":"Nat. Nanotechnol."},{"key":"tdmad0f2bbib14","doi-asserted-by":"publisher","first-page":"753","DOI":"10.1002\/cjoc.202000064","article-title":"Phase engineering of two-dimensional transition metal dichalcogenides","volume":"38","author":"Qian","year":"2020","journal-title":"Chin. J. Chem."},{"key":"tdmad0f2bbib15","doi-asserted-by":"publisher","first-page":"1897","DOI":"10.1002\/cphc.201700111","article-title":"Prediction of T - and H - phase two-dimensional transition-metal carbides\/nitrides and their semiconducting\u2013metallic phase transition","volume":"18","author":"Chen","year":"2017","journal-title":"ChemPhysChem"},{"key":"tdmad0f2bbib16","doi-asserted-by":"publisher","first-page":"188","DOI":"10.1021\/acs.nanolett.5b03481","article-title":"Room temperature semiconductor\u2013metal transition of MoTe2 thin films engineered by strain","volume":"16","author":"Song","year":"2016","journal-title":"Nano Lett."},{"key":"tdmad0f2bbib17","doi-asserted-by":"publisher","first-page":"10438","DOI":"10.1039\/D0TC02037K","article-title":"Phase selective CVD growth and photoinduced 1T\u21921H phase transition in a WS2 monolayer","volume":"8","author":"Thakur","year":"2020","journal-title":"J. Mater. Chem. C"},{"key":"tdmad0f2bbib18","doi-asserted-by":"publisher","first-page":"4908","DOI":"10.1021\/cm403046m","article-title":"Synthesis, characterization and electronic structure of single-crystal SnS , Sn2S3 and SnS2","volume":"25","author":"Burton","year":"2013","journal-title":"Chem. Mater."},{"key":"tdmad0f2bbib19","doi-asserted-by":"publisher","first-page":"13203","DOI":"10.1039\/C9TC04461B","article-title":"Stabilities and electronic and piezoelectric properties of two-dimensional tin dichalcogenide derived Janus monolayers","volume":"7","author":"Zhang","year":"2019","journal-title":"J. Mater. Chem. C"},{"key":"tdmad0f2bbib20","doi-asserted-by":"publisher","DOI":"10.1088\/1361-6528\/ab07d9","article-title":"Recent progress in 2D group IV \u2013 IV monochalcogenides: synthesis, properties and applications","volume":"30","author":"Hu","year":"2019","journal-title":"Nanotechnology"},{"key":"tdmad0f2bbib21","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.107.195421","article-title":"Structural, vibrational, elastic, electronic and piezoelectric properties of binary \u03b3\u2013 GeX and ternary \u03b3\u2013 Ge2XX\u2032 monolayers ( X,X\u2032=S,Se and Te )","volume":"107","author":"Varjovi","year":"2023","journal-title":"Phys. Rev. B"},{"key":"tdmad0f2bbib22","doi-asserted-by":"publisher","DOI":"10.1002\/smll.201904116","article-title":"Large-scale growth and field-effect transistors electrical engineering of atomic-layer SnS2","volume":"15","author":"Xu","year":"2019","journal-title":"Small"},{"key":"tdmad0f2bbib23","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.93.125403","article-title":"Bilayer SnS2 : tunable stacking sequence by charging and loading pressure","volume":"93","author":"Bacaksiz","year":"2016","journal-title":"Phys. Rev. B"},{"key":"tdmad0f2bbib24","doi-asserted-by":"publisher","first-page":"10569","DOI":"10.1021\/acsanm.3c01529","article-title":"An ab initio study of two dimensional SnX2 and Janus\u2009SnXY ( X = S,Se ) nanosheets as potential photocatalysts for water splitting","volume":"6","author":"Xie","year":"2023","journal-title":"ACS Appl. Nano Mater."},{"key":"tdmad0f2bbib25","doi-asserted-by":"publisher","first-page":"10494","DOI":"10.1021\/acs.jpclett.2c02760","article-title":"Multifunctional PbS2 monolayer with an in-plane negative Poisson ratio and photocatalytic water splitting properties","volume":"13","author":"Jin","year":"2022","journal-title":"J. Phys. Chem. Lett."},{"key":"tdmad0f2bbib26","doi-asserted-by":"publisher","first-page":"75","DOI":"10.1016\/j.jcrysgro.2016.03.019","article-title":"High-pressure melt growth and transport properties of SiP , SiAs , GeP and GeAs\u20092D layered semiconductors","volume":"443","author":"Barreteau","year":"2016","journal-title":"J. Cryst. Growth"},{"key":"tdmad0f2bbib27","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.91.121401","article-title":"Highly stable two-dimensional silicon phosphides: different stoichiometries and exotic electronic properties","volume":"91","author":"Huang","year":"2015","journal-title":"Phys. Rev. B"},{"key":"tdmad0f2bbib28","doi-asserted-by":"publisher","DOI":"10.1063\/1.4967433","article-title":"Computational discovery and characterization of polymorphic two-dimensional IV \u2013 V materials","volume":"109","author":"Ashton","year":"2016","journal-title":"Appl. Phys. Lett."},{"key":"tdmad0f2bbib29","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.98.045431","article-title":"Structural, vibrational and electronic properties of single-layer hexagonal crystals of group IV and V elements","volume":"98","author":"\u00d6zdamar","year":"2018","journal-title":"Phys. Rev. B"},{"key":"tdmad0f2bbib30","doi-asserted-by":"publisher","first-page":"670","DOI":"10.1126\/science.abb7023","article-title":"Chemical vapor deposition of layered two-dimensional MoSi2N4 materials","volume":"369","author":"Hong","year":"2020","journal-title":"Science"},{"key":"tdmad0f2bbib31","doi-asserted-by":"publisher","first-page":"1842","DOI":"10.1093\/nsr\/nwaa190","article-title":"Discovery of 2D van der Waals layered MoSi2N4 family","volume":"7","author":"Novoselov","year":"2020","journal-title":"Natl Sci. Rev."},{"key":"tdmad0f2bbib32","doi-asserted-by":"publisher","DOI":"10.1016\/j.nanoen.2020.105716","article-title":"Exceptional piezoelectricity, high thermal conductivity and stiffness and promising photocatalysis in two-dimensional MoSi2N4 family confirmed by first-principles","volume":"82","author":"Mortazavi","year":"2021","journal-title":"Nano Energy"},{"key":"tdmad0f2bbib33","doi-asserted-by":"publisher","DOI":"10.1002\/adfm.202214050","article-title":"Emerging versatile two-dimensional MoSi2N4 family","volume":"33","author":"Yin","year":"2023","journal-title":"Adv. Funct. Mater."},{"key":"tdmad0f2bbib34","doi-asserted-by":"publisher","first-page":"559","DOI":"10.3390\/nano11030559","article-title":"Novel two-dimensional layered MoSi2Z4 ( Z = P,As ): new promising optoelectronic materials","volume":"11","author":"Yao","year":"2021","journal-title":"Nanomaterials"},{"key":"tdmad0f2bbib35","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevMaterials.7.034002","article-title":"First-principles investigation on the structural, vibrational, mechanical, electronic and optical properties of MSi2Z4 ( M : Pd and Pt , Z : N and P ) monolayers","volume":"7","author":"Varjovi","year":"2023","journal-title":"Phys. Rev. Mater."},{"key":"tdmad0f2bbib36","doi-asserted-by":"publisher","first-page":"52","DOI":"10.1007\/s42864-021-00116-3","article-title":"Z -scheme systems of ASi2N4 ( A = Mo or W ) for photocatalytic water splitting and nanogenerators","volume":"4","author":"Zeng","year":"2021","journal-title":"Tungsten"},{"key":"tdmad0f2bbib37","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.103.085421","article-title":"Spin-valley coupling in a two-dimensional VSi2N4 monolayer","volume":"103","author":"Cui","year":"2021","journal-title":"Phys. Rev. B"},{"key":"tdmad0f2bbib38","doi-asserted-by":"publisher","first-page":"2361","DOI":"10.1038\/s41467-021-22324-8","article-title":"Intercalated architecture of MA2Z4 family layered van der Waals materials with emerging topological, magnetic and superconducting properties","volume":"12","author":"Wang","year":"2021","journal-title":"Nat. Commun."},{"key":"tdmad0f2bbib39","doi-asserted-by":"publisher","first-page":"7100","DOI":"10.1021\/acs.jpclett.3c01576","article-title":"A first-principles study of regulating spin states of MoSi2N4 supported single-atom catalysts via doping strategy for enhancing electrochemical nitrogen fixation activity","volume":"14","author":"He","year":"2023","journal-title":"J. Phys. Chem. Lett."},{"key":"tdmad0f2bbib40","doi-asserted-by":"publisher","first-page":"71","DOI":"10.1038\/s41699-021-00251-y","article-title":"Efficient ohmic contacts and built-in atomic sublayer protection in MoSi2N4 and WSi2N4 monolayers","volume":"5","author":"Wang","year":"2021","journal-title":"npj 2D Mater. Appl."},{"key":"tdmad0f2bbib41","doi-asserted-by":"publisher","first-page":"19580","DOI":"10.1021\/acs.jpcc.1c06734","article-title":"Computational exploration of stable 4d\/5d transition-metal MSi2N4 ( M = Y \u2013 Cd and Hf \u2013 Hg ) nanosheets and their versatile electronic and magnetic properties","volume":"125","author":"Ding","year":"2021","journal-title":"J. Phys. Chem. C"},{"key":"tdmad0f2bbib42","doi-asserted-by":"publisher","first-page":"A1133","DOI":"10.1103\/PhysRev.140.A1133","article-title":"Self-consistent equations including exchange and correlation effects","volume":"140","author":"Kohn","year":"1965","journal-title":"Phys. Rev."},{"key":"tdmad0f2bbib43","doi-asserted-by":"publisher","first-page":"B864","DOI":"10.1103\/PhysRev.136.B864","article-title":"Inhomogeneous electron gas","volume":"136","author":"Hohenberg","year":"1964","journal-title":"Phys. Rev."},{"key":"tdmad0f2bbib44","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.50.17953","article-title":"Projector augmented-wave method","volume":"50","author":"Bl\u00f6chl","year":"1994","journal-title":"Phys. Rev. B"},{"key":"tdmad0f2bbib45","doi-asserted-by":"publisher","first-page":"558","DOI":"10.1103\/PhysRevB.47.558","article-title":"Ab initio molecular dynamics for liquid metals","volume":"47","author":"Kresse","year":"1993","journal-title":"Phys. Rev. B"},{"key":"tdmad0f2bbib46","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.49.14251","article-title":"Ab initio molecular-dynamics simulation of the liquid-metal\u2013amorphous-semiconductor transition in germanium","volume":"49","author":"Kresse","year":"1994","journal-title":"Phys. Rev. B"},{"key":"tdmad0f2bbib47","doi-asserted-by":"publisher","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":"tdmad0f2bbib48","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.54.11169","article-title":"Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set","volume":"54","author":"Kresse","year":"1996","journal-title":"Phys. Rev. B"},{"key":"tdmad0f2bbib49","doi-asserted-by":"publisher","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":"tdmad0f2bbib50","doi-asserted-by":"publisher","first-page":"8207","DOI":"10.1063\/1.1564060","article-title":"Hybrid functionals based on a screened Coulomb potential","volume":"118","author":"Heyd","year":"2003","journal-title":"J. Chem. Phys."},{"key":"tdmad0f2bbib51","doi-asserted-by":"publisher","DOI":"10.1063\/1.2404663","article-title":"Influence of the exchange screening parameter on the performance of screened hybrid functionals","volume":"125","author":"Krukau","year":"2006","journal-title":"J. Chem. Phys."},{"key":"tdmad0f2bbib52","doi-asserted-by":"publisher","first-page":"354","DOI":"10.1016\/j.commatsci.2005.04.010","article-title":"A fast and robust algorithm for bader decomposition of charge density","volume":"36","author":"Henkelman","year":"2006","journal-title":"Comput. Mater. Sci."},{"key":"tdmad0f2bbib53","doi-asserted-by":"publisher","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":"tdmad0f2bbib54","author":"Fonari","year":"2013"},{"key":"tdmad0f2bbib55","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.84.085406","article-title":"Dielectric screening in two-dimensional insulators: implications for excitonic and impurity states in graphane","volume":"84","author":"Cudazzo","year":"2011","journal-title":"Phys. Rev. B"},{"key":"tdmad0f2bbib56","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.88.045318","article-title":"Theory of neutral and charged excitons in monolayer transition metal dichalcogenides","volume":"88","author":"Berkelbach","year":"2013","journal-title":"Phys. Rev. B"},{"key":"tdmad0f2bbib57","article-title":"See supplemental material for additional details on Bader charge analyses, planar average of the electrostatic potential diagrams, ab initio molecular dynamics results at 600 K, AIMD simulations at ambient conditions, Energy vs temperature in AIMD run, the atomic contributions to the electronic band dispersions in 1T and 1H phases, and orbital projected density of states (PDOS) results, for the MSi2 Z 4 monolayers"},{"key":"tdmad0f2bbib58","doi-asserted-by":"publisher","DOI":"10.1088\/1361-6463\/abdb6b","article-title":"MoSi2N4 single-layer: a novel two-dimensional material with outstanding mechanical, thermal, electronic and optical properties","volume":"54","author":"Bafekry","year":"2021","journal-title":"J. Phys. D: Appl. Phys"},{"key":"tdmad0f2bbib59","doi-asserted-by":"publisher","DOI":"10.1016\/j.apsusc.2023.156385","article-title":"Tunable Schottky barrier of WSi2N4 \/graphene heterostructure via interface distance and external electric field","volume":"615","author":"Ma","year":"2023","journal-title":"Appl. Surf. Sci."},{"key":"tdmad0f2bbib60","doi-asserted-by":"publisher","DOI":"10.1088\/1361-6641\/ac6769","article-title":"Strain engineering in optoelectronic properties of MoSi2N4 monolayer: ultrahigh tunability","volume":"37","author":"Alavi-Rad","year":"2022","journal-title":"Semicond. Sci. Technol."},{"key":"tdmad0f2bbib61","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.76.064120","article-title":"Ab initio calculation of ideal strength and phonon instability of graphene under tension","volume":"76","author":"Liu","year":"2007","journal-title":"Phys. Rev. B"},{"key":"tdmad0f2bbib62","author":"Born","year":"1954"},{"key":"tdmad0f2bbib63","doi-asserted-by":"publisher","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":"tdmad0f2bbib64","doi-asserted-by":"publisher","DOI":"10.1098\/rspa.2019.0719","article-title":"Mechanisms and measures for the ductility of materials failure","volume":"476","author":"Christensen","year":"2020","journal-title":"Proc. R. Soc. A"},{"key":"tdmad0f2bbib65","doi-asserted-by":"publisher","DOI":"10.1016\/j.physe.2021.114753","article-title":"Strain effects on monolayer MoSi2N4 : ideal strength and failure mechanism","volume":"131","author":"Li","year":"2021","journal-title":"Physica E"},{"key":"tdmad0f2bbib66","doi-asserted-by":"publisher","first-page":"18247","DOI":"10.1039\/d3cp01452e","article-title":"Flexible MA2Z4 ( M = Mo , W ; A = Si , Ge and Z = N , P , As ) monolayers with outstanding mechanical, dynamical, piezoelectric properties and anomalous dynamic polarization","volume":"25","author":"Wang","year":"2023","journal-title":"Phys. Chem. Chem. Phys."},{"key":"tdmad0f2bbib67","doi-asserted-by":"publisher","first-page":"1777","DOI":"10.1021\/acsaelm.0c00105","article-title":"Synthesis and applications of wide bandgap 2D layered semiconductors reaching the green and blue wavelengths","volume":"2","author":"Lu","year":"2020","journal-title":"ACS Appl. Electron. Mater."},{"key":"tdmad0f2bbib68","doi-asserted-by":"publisher","first-page":"2551","DOI":"10.1021\/jz400861v","article-title":"Recent advances in the sensitization of wide-band-gap nanostructured p-type semiconductors. Photovoltaic and photocatalytic applications","volume":"4","author":"Odobel","year":"2013","journal-title":"J. Phys. Chem. Lett."}],"container-title":["2D Materials"],"original-title":[],"link":[{"URL":"https:\/\/iopscience.iop.org\/article\/10.1088\/2053-1583\/ad0f2b","content-type":"text\/html","content-version":"am","intended-application":"text-mining"},{"URL":"https:\/\/iopscience.iop.org\/article\/10.1088\/2053-1583\/ad0f2b\/pdf","content-type":"application\/pdf","content-version":"am","intended-application":"text-mining"},{"URL":"https:\/\/iopscience.iop.org\/article\/10.1088\/2053-1583\/ad0f2b","content-type":"text\/html","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/iopscience.iop.org\/article\/10.1088\/2053-1583\/ad0f2b\/pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/iopscience.iop.org\/article\/10.1088\/2053-1583\/ad0f2b\/pdf","content-type":"application\/pdf","content-version":"am","intended-application":"syndication"},{"URL":"https:\/\/iopscience.iop.org\/article\/10.1088\/2053-1583\/ad0f2b\/pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"syndication"},{"URL":"https:\/\/iopscience.iop.org\/article\/10.1088\/2053-1583\/ad0f2b\/pdf","content-type":"application\/pdf","content-version":"am","intended-application":"similarity-checking"},{"URL":"https:\/\/iopscience.iop.org\/article\/10.1088\/2053-1583\/ad0f2b\/pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,12,5]],"date-time":"2023-12-05T16:59:15Z","timestamp":1701795555000},"score":1,"resource":{"primary":{"URL":"https:\/\/iopscience.iop.org\/article\/10.1088\/2053-1583\/ad0f2b"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2023,12,5]]},"references-count":68,"journal-issue":{"issue":"1","published-online":{"date-parts":[[2023,12,5]]},"published-print":{"date-parts":[[2024,1,1]]}},"URL":"https:\/\/doi.org\/10.1088\/2053-1583\/ad0f2b","relation":{},"ISSN":["2053-1583"],"issn-type":[{"value":"2053-1583","type":"electronic"}],"subject":[],"published":{"date-parts":[[2023,12,5]]},"assertion":[{"value":"Two-dimensional MSi2N4 (M = Ge, Sn, and Pb) monolayers: promising new materials for optoelectronic applications","name":"article_title","label":"Article Title"},{"value":"2D Materials","name":"journal_title","label":"Journal Title"},{"value":"paper","name":"article_type","label":"Article Type"},{"value":"\u00a9 2023 The Author(s). Published by IOP Publishing Ltd","name":"copyright_information","label":"Copyright Information"},{"value":"2023-09-19","name":"date_received","label":"Date Received","group":{"name":"publication_dates","label":"Publication dates"}},{"value":"2023-11-23","name":"date_accepted","label":"Date Accepted","group":{"name":"publication_dates","label":"Publication dates"}},{"value":"2023-12-05","name":"date_epub","label":"Online publication date","group":{"name":"publication_dates","label":"Publication dates"}}]}}