First-principles calculations of structural, electronic, optical and thermoelectric properties of doped binary chalcogenides Sn1-xAxSe (A= Au and Ag) for energy applications
DC Field | Value | Language |
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dc.contributor.author | Abbas, Zeesham | - |
dc.contributor.author | Fatima, Kisa | - |
dc.contributor.author | Hussain, Sajjad | - |
dc.contributor.author | Al-Qaisi, Samah | - |
dc.contributor.author | Parveen, Amna | - |
dc.contributor.author | Muhammad, Shabbir | - |
dc.contributor.author | Chaudhry, Aijaz Rasool | - |
dc.contributor.author | Al-Sehemi, Abdullah G. | - |
dc.contributor.author | Aslam, Muhammad | - |
dc.date.accessioned | 2024-01-16T12:30:48Z | - |
dc.date.available | 2024-01-16T12:30:48Z | - |
dc.date.issued | 2023-12 | - |
dc.identifier.issn | 0022-4596 | - |
dc.identifier.issn | 1095-726X | - |
dc.identifier.uri | https://scholarworks.bwise.kr/gachon/handle/2020.sw.gachon/90097 | - |
dc.description.abstract | The first-principles based DFT calculations were used to investigate the effect of transition metal (TM) doping on structural, electronic, optical and thermoelectric properties of Sn1-xAxSe (A = Au and Ag). The PBE-GGA approximation is used to calculate ground state properties of TM doped SnSe. These compounds show the presence of type-II intermediate band (IB) at Fermi level. A considerable energy bandgap is present between IB and conduction band. Significant contributions from Ag/Au and Se-atom in valence bands of Sn1-xAxSe (A = Au and Ag) are evident from presented DOS spectra. The calculated Fermi surfaces and Seebeck coefficient (S) confirms p-type nature of these semiconductors. From epsilon 2(omega) spectra, it is evident that Sn1-xAxSe (A = Au and Ag) absorbs maximum number of incident photons in infrared (at-0.5 eV) and visible (at-2.2 eV) regions. The calculated values of n(omega) are 2.27 and 2.58 for Sn1-xAgxSe and Sn1-xAuxSe, respectively. We can confirm that Sn1-xAxSe (A = Au and Ag) are promising candidates for energy applications (especially solar cells) based on their optoelectronic and thermoelectric properties. | - |
dc.language | 영어 | - |
dc.language.iso | ENG | - |
dc.publisher | ACADEMIC PRESS INC ELSEVIER SCIENCE | - |
dc.title | First-principles calculations of structural, electronic, optical and thermoelectric properties of doped binary chalcogenides Sn1-xAxSe (A= Au and Ag) for energy applications | - |
dc.type | Article | - |
dc.identifier.wosid | 001088070400001 | - |
dc.identifier.doi | 10.1016/j.jssc.2023.124357 | - |
dc.identifier.bibliographicCitation | JOURNAL OF SOLID STATE CHEMISTRY, v.328 | - |
dc.description.isOpenAccess | N | - |
dc.identifier.scopusid | 2-s2.0-85172861701 | - |
dc.citation.title | JOURNAL OF SOLID STATE CHEMISTRY | - |
dc.citation.volume | 328 | - |
dc.type.docType | Article | - |
dc.publisher.location | United States | - |
dc.subject.keywordAuthor | DFT | - |
dc.subject.keywordAuthor | First-principles calculations | - |
dc.subject.keywordAuthor | Intermediate band | - |
dc.subject.keywordAuthor | Energy devices | - |
dc.subject.keywordAuthor | Optoelectronic properties | - |
dc.subject.keywordAuthor | Thermoelectric properties | - |
dc.subject.keywordPlus | PERFORMANCE | - |
dc.subject.keywordPlus | EFFICIENCY | - |
dc.subject.keywordPlus | JUNCTION | - |
dc.subject.keywordPlus | LIMIT | - |
dc.relation.journalResearchArea | Chemistry | - |
dc.relation.journalWebOfScienceCategory | Chemistry, Inorganic & Nuclear | - |
dc.relation.journalWebOfScienceCategory | Chemistry, Physical | - |
dc.description.journalRegisteredClass | scie | - |
dc.description.journalRegisteredClass | scopus | - |
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