Electronic structure of Ag₈GeS₆

• Published in: Semiconductor Physics Quantum Electronics & Optoelectronics
• Date: 2017
• Main Authors: Bletskan, D.I., Studenyak, I.P., Vakulchak, V.V., Lukach, A.V.
• Format: Article
• Language: English
• Published: Інститут фізики напівпровідників імені В.Є. Лашкарьова НАН України 2017
• Online Access: https://nasplib.isofts.kiev.ua/handle/123456789/214917
• Journal Title: Digital Library of Periodicals of National Academy of Sciences of Ukraine
• Cite this: 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.

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+...