Electronic structure of Ag₈GeS₆
For the first time, the energy band structure, total and partial densities of states of Ag₈GeS₆ crystal were calculated using the ab initio density functional method in LDA and LDA+U approximations. Argyrodite is a direct-gap semiconductor with the calculated band gap width Eᵍᵈ = 1.46 eV in the LDA+...
Збережено в:
| Опубліковано в: : | Semiconductor Physics Quantum Electronics & Optoelectronics |
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| Дата: | 2017 |
| Автори: | , , , |
| Формат: | Стаття |
| Мова: | Англійська |
| Опубліковано: |
Інститут фізики напівпровідників імені В.Є. Лашкарьова НАН України
2017
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| Онлайн доступ: | https://nasplib.isofts.kiev.ua/handle/123456789/214917 |
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| Назва журналу: | Digital Library of Periodicals of National Academy of Sciences of Ukraine |
| Цитувати: | Electronic structure of Ag₈GeS₆ / D.I. Bletskan, I.P. Studenyak, V.V. Vakulchak, A.V. Lukach // Semiconductor Physics Quantum Electronics & Optoelectronics. — 2017. — Т. 20, № 1. — С. 19-25. — Бібліогр.: 21 назв. — англ. |
Репозитарії
Digital Library of Periodicals of National Academy of Sciences of Ukraine| Резюме: | For the first time, the energy band structure, total and partial densities of states of Ag₈GeS₆ crystal were calculated using the ab initio density functional method in LDA and LDA+U approximations. Argyrodite is a direct-gap semiconductor with the calculated band gap width Eᵍᵈ = 1.46 eV in the LDA+U approximation. The valence band of argyrodite contains four energy-separated groups of occupied subzones. The unique feature of the electron-energy structure of Ag₈GeS₆ crystal is the energy overlapping between the occupied d-states of Ag atoms and the delocalized valence p-states of S atoms in relatively close proximity to the valence band top.
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| ISSN: | 1560-8034 |