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Electronic and optical properties of thiogermanate AgGaGeS(4): theory and experiment
The electronic and optical properties of an AgGaGeS(4) crystal were studied by first-principles calculations, where the full-potential augmented plane-wave plus local orbital (APW+lo) method was used together with exchange–correlation pseudopotential described by PBE, PBE+U, and TB-mBJ+U approaches....
Autores principales: | , , , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
The Royal Society of Chemistry
2023
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9811245/ https://www.ncbi.nlm.nih.gov/pubmed/36686945 http://dx.doi.org/10.1039/d2ra07639j |
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author | Vu, Tuan V. Dat, Vo D. Lavrentyev, A. A. Gabrelian, B. V. Hieu, Nguyen N. Myronchuk, G. L. Khyzhun, O. Y. |
author_facet | Vu, Tuan V. Dat, Vo D. Lavrentyev, A. A. Gabrelian, B. V. Hieu, Nguyen N. Myronchuk, G. L. Khyzhun, O. Y. |
author_sort | Vu, Tuan V. |
collection | PubMed |
description | The electronic and optical properties of an AgGaGeS(4) crystal were studied by first-principles calculations, where the full-potential augmented plane-wave plus local orbital (APW+lo) method was used together with exchange–correlation pseudopotential described by PBE, PBE+U, and TB-mBJ+U approaches. To verify the correctness of the present theoretical calculations, we have measured for the AgGaGeS(4) crystal the XPS valence-band spectrum and the X-ray emission bands representing the energy distribution of the electronic states with the biggest contributions in the valence-band region and compared them on a general energy scale with the theoretical results. Such a comparison indicates that, the calculations within the TB-mBJ+U approach reproduce the electron-band structure peculiarities (density of states – DOS) of the AgGaGeS(4) crystal which are in fairly good agreement with the experimental data based on measurements of XPS and appropriate X-ray emission spectra. In particular, the DOS of the AgGaGeS(4) crystal is characterized by the existence of well-separated peaks/features in the vicinity of −18.6 eV (Ga-d states) and around −12.5 eV and −7.5 eV, which are mainly composed by hybridized Ge(Ga)-s/p and S-p state. We gained good agreement between the experimental and theoretical data with respect to the main peculiarities of the energy distribution of the electronic S 3p, Ag 4d, Ga 4p and Ge 4p states, the main contributors to the valence band of AgGaGeS(4). The bottom of the conduction band is mostly donated by unoccupied Ge-s states, with smaller contributions of unoccupied Ga-s, Ag-s and S-p states, too. The AgGaGeS(4) crystal is almost transparent for visible light, but it strongly absorbs ultra-violet light where the significant polarization also occurs. |
format | Online Article Text |
id | pubmed-9811245 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2023 |
publisher | The Royal Society of Chemistry |
record_format | MEDLINE/PubMed |
spelling | pubmed-98112452023-01-20 Electronic and optical properties of thiogermanate AgGaGeS(4): theory and experiment Vu, Tuan V. Dat, Vo D. Lavrentyev, A. A. Gabrelian, B. V. Hieu, Nguyen N. Myronchuk, G. L. Khyzhun, O. Y. RSC Adv Chemistry The electronic and optical properties of an AgGaGeS(4) crystal were studied by first-principles calculations, where the full-potential augmented plane-wave plus local orbital (APW+lo) method was used together with exchange–correlation pseudopotential described by PBE, PBE+U, and TB-mBJ+U approaches. To verify the correctness of the present theoretical calculations, we have measured for the AgGaGeS(4) crystal the XPS valence-band spectrum and the X-ray emission bands representing the energy distribution of the electronic states with the biggest contributions in the valence-band region and compared them on a general energy scale with the theoretical results. Such a comparison indicates that, the calculations within the TB-mBJ+U approach reproduce the electron-band structure peculiarities (density of states – DOS) of the AgGaGeS(4) crystal which are in fairly good agreement with the experimental data based on measurements of XPS and appropriate X-ray emission spectra. In particular, the DOS of the AgGaGeS(4) crystal is characterized by the existence of well-separated peaks/features in the vicinity of −18.6 eV (Ga-d states) and around −12.5 eV and −7.5 eV, which are mainly composed by hybridized Ge(Ga)-s/p and S-p state. We gained good agreement between the experimental and theoretical data with respect to the main peculiarities of the energy distribution of the electronic S 3p, Ag 4d, Ga 4p and Ge 4p states, the main contributors to the valence band of AgGaGeS(4). The bottom of the conduction band is mostly donated by unoccupied Ge-s states, with smaller contributions of unoccupied Ga-s, Ag-s and S-p states, too. The AgGaGeS(4) crystal is almost transparent for visible light, but it strongly absorbs ultra-violet light where the significant polarization also occurs. The Royal Society of Chemistry 2023-01-04 /pmc/articles/PMC9811245/ /pubmed/36686945 http://dx.doi.org/10.1039/d2ra07639j Text en This journal is © The Royal Society of Chemistry https://creativecommons.org/licenses/by-nc/3.0/ |
spellingShingle | Chemistry Vu, Tuan V. Dat, Vo D. Lavrentyev, A. A. Gabrelian, B. V. Hieu, Nguyen N. Myronchuk, G. L. Khyzhun, O. Y. Electronic and optical properties of thiogermanate AgGaGeS(4): theory and experiment |
title | Electronic and optical properties of thiogermanate AgGaGeS(4): theory and experiment |
title_full | Electronic and optical properties of thiogermanate AgGaGeS(4): theory and experiment |
title_fullStr | Electronic and optical properties of thiogermanate AgGaGeS(4): theory and experiment |
title_full_unstemmed | Electronic and optical properties of thiogermanate AgGaGeS(4): theory and experiment |
title_short | Electronic and optical properties of thiogermanate AgGaGeS(4): theory and experiment |
title_sort | electronic and optical properties of thiogermanate aggages(4): theory and experiment |
topic | Chemistry |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9811245/ https://www.ncbi.nlm.nih.gov/pubmed/36686945 http://dx.doi.org/10.1039/d2ra07639j |
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