{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,4,14]],"date-time":"2026-04-14T01:43:31Z","timestamp":1776131011580,"version":"3.50.1"},"reference-count":50,"publisher":"Elsevier BV","license":[{"start":{"date-parts":[[2026,6,1]],"date-time":"2026-06-01T00:00:00Z","timestamp":1780272000000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.elsevier.com\/tdm\/userlicense\/1.0\/"},{"start":{"date-parts":[[2026,6,1]],"date-time":"2026-06-01T00:00:00Z","timestamp":1780272000000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.elsevier.com\/legal\/tdmrep-license"},{"start":{"date-parts":[[2026,6,1]],"date-time":"2026-06-01T00:00:00Z","timestamp":1780272000000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-017"},{"start":{"date-parts":[[2026,6,1]],"date-time":"2026-06-01T00:00:00Z","timestamp":1780272000000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2026,6,1]],"date-time":"2026-06-01T00:00:00Z","timestamp":1780272000000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-012"},{"start":{"date-parts":[[2026,6,1]],"date-time":"2026-06-01T00:00:00Z","timestamp":1780272000000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2026,6,1]],"date-time":"2026-06-01T00:00:00Z","timestamp":1780272000000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-004"}],"funder":[{"DOI":"10.13039\/501100018882","name":"Institute for Materials Research, Tohoku University","doi-asserted-by":"publisher","id":[{"id":"10.13039\/501100018882","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100017584","name":"SRM Institute of Science and Technology","doi-asserted-by":"publisher","id":[{"id":"10.13039\/100017584","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["elsevier.com","sciencedirect.com"],"crossmark-restriction":true},"short-container-title":["Journal of Molecular Graphics and Modelling"],"published-print":{"date-parts":[[2026,6]]},"DOI":"10.1016\/j.jmgm.2026.109363","type":"journal-article","created":{"date-parts":[[2026,3,11]],"date-time":"2026-03-11T00:31:13Z","timestamp":1773189073000},"page":"109363","update-policy":"https:\/\/doi.org\/10.1016\/elsevier_cm_policy","source":"Crossref","is-referenced-by-count":0,"special_numbering":"C","title":["Computational study of optoelectronic properties of Cu2-xAgxZnSnSe4 (x=0, 0.5, 1, 1.5, 2) compounds"],"prefix":"10.1016","volume":"145","author":[{"given":"R.","family":"Madhavan","sequence":"first","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"R. Aram Senthil","family":"Srinivasan","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"R.","family":"Meenakshi","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-1757-3468","authenticated-orcid":false,"given":"R.","family":"Rajeswara Palanichamy","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"K.","family":"Iyakutti","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"78","reference":[{"key":"10.1016\/j.jmgm.2026.109363_bib1","doi-asserted-by":"crossref","first-page":"269","DOI":"10.1038\/s41578-019-0097-0","article-title":"Photovoltaic solar cell technologies: analysing the state of the art","volume":"4","author":"Nayak","year":"2019","journal-title":"Nat. Rev. Mater."},{"key":"10.1016\/j.jmgm.2026.109363_bib2","doi-asserted-by":"crossref","first-page":"5138","DOI":"10.3390\/su12125138","article-title":"Recent development in earth-abundant kesterite materials and their applications","volume":"12","author":"Nazligul","year":"2020","journal-title":"Sustainability"},{"key":"10.1016\/j.jmgm.2026.109363_bib3","doi-asserted-by":"crossref","first-page":"120","DOI":"10.1016\/j.mattod.2020.09.002","article-title":"Emerging inorganic compound thin film photovoltaic materials: progress, challenges and strategies","volume":"41","author":"Liu","year":"2020","journal-title":"Mater. Today"},{"key":"10.1016\/j.jmgm.2026.109363_bib4","doi-asserted-by":"crossref","first-page":"2369","DOI":"10.1039\/D0EE03702H","article-title":"Identifying the origin of the Voc deficit of kesterite solar cells from the two grain growth mechanisms induced by Sn2+ and Sn4+ precursors in DMSO solution","volume":"14","author":"Gong","year":"2021","journal-title":"Energy Environ. Sci."},{"issue":"1","key":"10.1016\/j.jmgm.2026.109363_bib5","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1016\/j.pnsc.2022.01.001","article-title":"Green economy and waste management: an inevitable plan for materials science","volume":"32","author":"Nandy","year":"2022","journal-title":"Prog. Nat. Sci. Mater. Int."},{"issue":"7","key":"10.1016\/j.jmgm.2026.109363_bib6","doi-asserted-by":"crossref","DOI":"10.1002\/solr.202400666","article-title":"Next-generation solar-powering: photonic strategies for Earth and space systems","volume":"9","author":"Santos","year":"2025","journal-title":"Sol. RRL"},{"issue":"1","key":"10.1016\/j.jmgm.2026.109363_bib7","doi-asserted-by":"crossref","DOI":"10.1002\/aelm.201500287","article-title":"Mapping the electrical properties of ZnO-based transparent conductive oxides grown at room temperature and improved by controlled postdeposition annealing","volume":"2","author":"Lyubchyk","year":"2016","journal-title":"Adv. Electron. Mater."},{"key":"10.1016\/j.jmgm.2026.109363_bib8","article-title":"Souraya Goumri-said, deciphering dimensional transition effects in Bi2Se3 and Bi2Te3 topological insulators","volume":"186","author":"Eddine Hailouf","year":"2025","journal-title":"Mater. Sci. Semicond. Process."},{"key":"10.1016\/j.jmgm.2026.109363_bib9","doi-asserted-by":"crossref","first-page":"120","DOI":"10.1016\/j.cjph.2023.01.007","article-title":"Performance evaluation of metal oxide transport and absorber layers for all oxide heterostructure solar cells with 26% efficiency","volume":"82","author":"Bimli","year":"2023","journal-title":"Chin. J. Phys."},{"key":"10.1016\/j.jmgm.2026.109363_bib10","doi-asserted-by":"crossref","first-page":"3","DOI":"10.1002\/pip.3228","article-title":"Solar cell efficiency tables (version 55)","volume":"28","author":"Green","year":"2020","journal-title":"Prog. Photovoltaics Res. Appl."},{"key":"10.1016\/j.jmgm.2026.109363_bib11","doi-asserted-by":"crossref","DOI":"10.1002\/aenm.201301465","article-title":"Device characteristics of CZTSSe thin-film solar cells with 126% efficiency","volume":"4","author":"Wang","year":"2014","journal-title":"Adv. Energy Mater."},{"key":"10.1016\/j.jmgm.2026.109363_bib12","doi-asserted-by":"crossref","first-page":"776","DOI":"10.1021\/acsenergylett.7b00131","article-title":"The steady rise of kesterite solar cells","volume":"2","author":"Wallace","year":"2017","journal-title":"ACS Energy Lett."},{"key":"10.1016\/j.jmgm.2026.109363_bib13","doi-asserted-by":"crossref","DOI":"10.1103\/PhysRevApplied.5.024004","article-title":"Deep defects in Cu2ZnSn(S, Se)4 solar cells with varying Se content","volume":"5","author":"Levcenko","year":"2016","journal-title":"Phys. Rev. Appl."},{"issue":"18","key":"10.1016\/j.jmgm.2026.109363_bib14","doi-asserted-by":"crossref","DOI":"10.1002\/aenm.201700167","article-title":"Identifying the real minority carrier lifetime in nonideal semiconductors: a case study of kesterite materials","volume":"7","author":"Hages","year":"2017","journal-title":"Adv. Energy Mater."},{"key":"10.1016\/j.jmgm.2026.109363_bib15","doi-asserted-by":"crossref","first-page":"247","DOI":"10.1002\/pssb.201552530","article-title":"Cu\u2013Zn disorder and band gap fluctuations in Cu2ZnSn(S, Se)4: theoretical and experimental investigations","volume":"253","author":"Scragg","year":"2016","journal-title":"Phys. Status Solidi B"},{"key":"10.1016\/j.jmgm.2026.109363_bib16","doi-asserted-by":"crossref","DOI":"10.1039\/C8TA02950D","article-title":"The role of Ag in aqueous solution processed(Ag, Cu)2ZnSn(S, Se)4 kesterite solar cells: antisite defect elimination and importance of Na passivation","volume":"6","author":"Huang","year":"2018","journal-title":"J. Mater. Chem. A"},{"key":"10.1016\/j.jmgm.2026.109363_bib17","doi-asserted-by":"crossref","first-page":"4","DOI":"10.1002\/aenm.201701760","article-title":"Complex interplay between absorber composition and alkali doping in high efficiency kesterite solar cells","volume":"8","author":"Haass","year":"2018","journal-title":"Adv. Energy Mater."},{"key":"10.1016\/j.jmgm.2026.109363_bib18","doi-asserted-by":"crossref","DOI":"10.1063\/1.4939487","article-title":"Generalized quantum efficiency analysis for non-ideal solar cells: case of Cu2ZnSnSe4","volume":"119","author":"Hages","year":"2016","journal-title":"J. Appl. Phys."},{"key":"10.1016\/j.jmgm.2026.109363_bib19","doi-asserted-by":"crossref","DOI":"10.1039\/C5CP04707B","article-title":"Lithium-doping inverts the nanoscale electric field at the grain boundaries in Cu2ZnSn(S, Se)4 and increases photovoltaic efficiency","volume":"17","author":"Xin","year":"2015","journal-title":"Phys. Chem. Chem. Phys."},{"key":"10.1016\/j.jmgm.2026.109363_bib20","doi-asserted-by":"crossref","first-page":"2067","DOI":"10.1021\/acs.chemmater.5b04806","article-title":"Germanium alloyed kesterite solar cells with low voltage deficits","volume":"28","author":"Collord","year":"2016","journal-title":"Chem. Mater."},{"key":"10.1016\/j.jmgm.2026.109363_bib21","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1002\/aenm.201502468","article-title":"Photovoltaic materials and devices based on the alloyed kesterite absorber(AgxCu1\u2212x)2ZnSnSe4","volume":"6","author":"Gershon","year":"2016","journal-title":"Adv. Energy Mater."},{"key":"10.1016\/j.jmgm.2026.109363_bib22","doi-asserted-by":"crossref","first-page":"9661","DOI":"10.1021\/acs.jpcc.6b02315","article-title":"VOC boosting and grain growth enhancing Ge-doping strategy for Cu2ZnSnSe4 photovoltaic absorbers","volume":"120","author":"Neuschitzer","year":"2016","journal-title":"J. Phys. Chem. C"},{"key":"10.1016\/j.jmgm.2026.109363_bib23","doi-asserted-by":"crossref","first-page":"342","DOI":"10.1016\/j.solmat.2015.10.039","article-title":"Optoelectronic and material properties of nanocrystal-based CZTSE absorbers with Ag-alloying","volume":"145","author":"Hages","year":"2016","journal-title":"Sol. Energy Mater. Sol. Cells"},{"key":"10.1016\/j.jmgm.2026.109363_bib24","doi-asserted-by":"crossref","DOI":"10.1063\/1.4943270","article-title":"Ag2ZnSn(S, Se)4: a highly promising absorber for thin film photovoltaics","volume":"144","author":"Chagarov","year":"2016","journal-title":"J. Chem. Phys."},{"issue":"11","key":"10.1016\/j.jmgm.2026.109363_bib25","doi-asserted-by":"crossref","first-page":"11177","DOI":"10.1021\/acsaem.0c02121","article-title":"XiaogongLv, boosting the electrical properties of Cu2ZnSn(S,Se)4 solar cells via low amounts of Mg substituting Zn","volume":"3","author":"Wang","year":"2020","journal-title":"ACS Appl. Energy Mater."},{"key":"10.1016\/j.jmgm.2026.109363_bib26","first-page":"240","article-title":"Si-Xin Wu, engineering of interface band bending and defects elimination via Ag-graded active layer for efficient (Cu,Ag)2ZnSn(S,Se)4 solar cells","volume":"11","author":"Qi","year":"2017","journal-title":"Energy Environ. Sci."},{"issue":"1","key":"10.1016\/j.jmgm.2026.109363_bib27","doi-asserted-by":"crossref","first-page":"96","DOI":"10.3390\/nano10010096","article-title":"Substitution of Ag for Cu in Cu2ZnSn(S,Se)4, toward wide band gap absorbers with low antisite defects for thin film solar cells","volume":"10","author":"Wu","year":"2020","journal-title":"Nanomaterials"},{"key":"10.1016\/j.jmgm.2026.109363_bib28","doi-asserted-by":"crossref","first-page":"3959","DOI":"10.1021\/acsami.0c19373","article-title":"A facile process for partial Ag substitution in kesterite Cu2ZnSn(S,Se)4 solar cells enabling a device efficiency of over 12%","volume":"13","author":"Gil Gang","year":"2021","journal-title":"ACS Appl. Mater. Interfaces"},{"key":"10.1016\/j.jmgm.2026.109363_bib29","doi-asserted-by":"crossref","DOI":"10.1002\/adfm.202101927","article-title":"Ag incorporation with controlled grain growth enables 12.5% efficient kesterite solar cell with open circuit voltage reached 64.2% Shockley\u2013Queisser limit","volume":"31","author":"Gong","year":"2021","journal-title":"Adv. Funct. Mater."},{"key":"10.1016\/j.jmgm.2026.109363_bib30","series-title":"WIEN2k, an Augmented Plane Wave + Local Orbitals Program for Calculating Crystal Properties (Karlheinz Schwarz","author":"Blaha","year":"2018"},{"key":"10.1016\/j.jmgm.2026.109363_bib31","doi-asserted-by":"crossref","DOI":"10.1063\/1.5143061","article-title":"WIEN2k marks, an APW+lo program for calculating the properties of solids","volume":"152","author":"Blaha","year":"2020","journal-title":"J. Chem. Phys."},{"key":"10.1016\/j.jmgm.2026.109363_bib32","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":"1997","journal-title":"Phys. Rev. Lett."},{"key":"10.1016\/j.jmgm.2026.109363_bib33","doi-asserted-by":"crossref","DOI":"10.1103\/PhysRevB.86.195106","article-title":"Performance of the modified Becke-Johnson potential for semiconductors","volume":"86","author":"Camargo-Mart\u00ednez","year":"2012","journal-title":"Phys. Rev. B"},{"issue":"3","key":"10.1016\/j.jmgm.2026.109363_bib34","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."},{"issue":"1365","key":"10.1016\/j.jmgm.2026.109363_bib35","doi-asserted-by":"crossref","first-page":"238","DOI":"10.1098\/rspa.1963.0204","article-title":"Electron correlations in narrow energy bands","volume":"276","author":"Hubbard","year":"1963","journal-title":"Proc. Roy. Soc. Lond. A"},{"key":"10.1016\/j.jmgm.2026.109363_bib36","article-title":"DFT study of the electronic, optical and elastic properties of Cu2-xAgxMgSnS4 (x=0, 0.5, 1, 1.5, 2) alloys using TB-mBJ+U potential","volume":"41","author":"Srinivasan","year":"2024","journal-title":"Comput. Condens. Matter"},{"key":"10.1016\/j.jmgm.2026.109363_bib37","article-title":"Optoelectronic properties of Cu2-xAgxMgSnSe4 (x = 0, 0.5, 1, 1.5, 2) quaternary chalcogenides using mBJ + U potentials","volume":"717","author":"Srinivasan","year":"2025","journal-title":"Phys. B Condens. Matter"},{"key":"10.1016\/j.jmgm.2026.109363_bib38","doi-asserted-by":"crossref","first-page":"140","DOI":"10.1016\/j.cpc.2018.05.010","article-title":"BoltzTraP2, a program for interpolating band structures and calculating semi-classical transport coefficients","volume":"231","author":"Madsen","year":"2018","journal-title":"Comput. Phys. Commun."},{"key":"10.1016\/j.jmgm.2026.109363_bib39","doi-asserted-by":"crossref","DOI":"10.1103\/PhysRevB.82.195203","article-title":"Wurtzite-derived polytypes of kesterite and stannite quaternary chalcogenide semiconductors","volume":"82","author":"Chen","year":"2010","journal-title":"Phys. Rev. B"},{"issue":"9","key":"10.1016\/j.jmgm.2026.109363_bib40","doi-asserted-by":"crossref","first-page":"244","DOI":"10.1073\/pnas.30.9.244","article-title":"The compressibility of media under extreme pressures","volume":"30","author":"Murnaghan","year":"1944","journal-title":"Proc. Natl. Acad. Sci. USA"},{"issue":"6","key":"10.1016\/j.jmgm.2026.109363_bib41","doi-asserted-by":"crossref","first-page":"700","DOI":"10.1002\/pssc.201400343","article-title":"Crystallographic and optical properties of (Cu, Ag)2ZnSnS4 and (Cu, Ag)2ZnSnSe4 solid solutions","volume":"12","author":"Gong","year":"2015","journal-title":"Phys. Status Solidi C"},{"key":"10.1016\/j.jmgm.2026.109363_bib42","doi-asserted-by":"crossref","DOI":"10.1063\/1.4896315","article-title":"The band gap of Cu2ZnSnSe4: effect of order-disorder","volume":"105","author":"Rey","year":"2014","journal-title":"Appl. Phys. Lett."},{"key":"10.1016\/j.jmgm.2026.109363_bib43","doi-asserted-by":"crossref","first-page":"1503","DOI":"10.3390\/nano12091503","article-title":"Synthesis and characterization of Cu2ZnSnSe4 by non-vacuum method for photovoltaic applications","volume":"12","author":"Sahu","year":"2022","journal-title":"Nanomaterials"},{"issue":"10","key":"10.1016\/j.jmgm.2026.109363_bib44","doi-asserted-by":"crossref","DOI":"10.1063\/1.4943270","article-title":"Ag2ZnSn(S,Se)4: a highly promising absorber for thin film photovoltaics","volume":"144","author":"Chagarov","year":"2016","journal-title":"J. Chem. Phys."},{"key":"10.1016\/j.jmgm.2026.109363_bib45","doi-asserted-by":"crossref","DOI":"10.1063\/1.5055895","article-title":"Structural, electrical, and optical properties of Ag2ZnSnSe4 for photodetection application","volume":"125","author":"Jiang","year":"2019","journal-title":"J. Appl. Phys."},{"key":"10.1016\/j.jmgm.2026.109363_bib46","doi-asserted-by":"crossref","first-page":"972","DOI":"10.1515\/zna-1977-0911","article-title":"Solar energy-assisted electrochemical splitting of water. Some energetical, kinetical and catalytical considerations verified on MoS2 layer crystal surfaces","volume":"32","author":"Tributsch","year":"1977","journal-title":"Z. Naturforsch."},{"issue":"3","key":"10.1016\/j.jmgm.2026.109363_bib47","doi-asserted-by":"crossref","first-page":"249","DOI":"10.1016\/0040-6090(82)90590-9","article-title":"Optical properties of thin films","volume":"89","author":"Aspnes","year":"1982","journal-title":"Thin Solid Films"},{"issue":"1-2","key":"10.1016\/j.jmgm.2026.109363_bib48","doi-asserted-by":"crossref","first-page":"413","DOI":"10.1016\/0039-6028(89)90557-8","article-title":"Optical anisotropy and birefringence in thin-film systems","volume":"217","author":"De Smet","year":"1989","journal-title":"Surf. Sci."},{"issue":"22","key":"10.1016\/j.jmgm.2026.109363_bib49","doi-asserted-by":"crossref","DOI":"10.1063\/1.4922426","article-title":"Thermoelectric properties of fully hydrogenated graphene:Semi-classical Boltzmann theory","volume":"117","author":"Reshak","year":"2015","journal-title":"J. Appl. Phys."},{"key":"10.1016\/j.jmgm.2026.109363_bib50","doi-asserted-by":"crossref","first-page":"105","DOI":"10.1038\/nmat2090","article-title":"Complex thermoelectric materials","volume":"7","author":"Snyder","year":"2008","journal-title":"Nat. Mater."}],"container-title":["Journal of Molecular Graphics and Modelling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/api.elsevier.com\/content\/article\/PII:S1093326326000896?httpAccept=text\/xml","content-type":"text\/xml","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/api.elsevier.com\/content\/article\/PII:S1093326326000896?httpAccept=text\/plain","content-type":"text\/plain","content-version":"vor","intended-application":"text-mining"}],"deposited":{"date-parts":[[2026,4,14]],"date-time":"2026-04-14T00:48:18Z","timestamp":1776127698000},"score":1,"resource":{"primary":{"URL":"https:\/\/linkinghub.elsevier.com\/retrieve\/pii\/S1093326326000896"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2026,6]]},"references-count":50,"alternative-id":["S1093326326000896"],"URL":"https:\/\/doi.org\/10.1016\/j.jmgm.2026.109363","relation":{},"ISSN":["1093-3263"],"issn-type":[{"value":"1093-3263","type":"print"}],"subject":[],"published":{"date-parts":[[2026,6]]},"assertion":[{"value":"Elsevier","name":"publisher","label":"This article is maintained by"},{"value":"Computational study of optoelectronic properties of Cu2-xAgxZnSnSe4 (x=0, 0.5, 1, 1.5, 2) compounds","name":"articletitle","label":"Article Title"},{"value":"Journal of Molecular Graphics and Modelling","name":"journaltitle","label":"Journal Title"},{"value":"https:\/\/doi.org\/10.1016\/j.jmgm.2026.109363","name":"articlelink","label":"CrossRef DOI link to publisher maintained version"},{"value":"article","name":"content_type","label":"Content Type"},{"value":"\u00a9 2026 Elsevier Inc. All rights are reserved, including those for text and data mining, AI training, and similar technologies.","name":"copyright","label":"Copyright"}],"article-number":"109363"}}