| First-principles calculations of optoelectronic and thermoelectric properties of semiconducting germanium chalcogenide |
G. Kadim, R. Masrour
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| Laboratory of Solid Physics, Faculty of Sciences Dhar El Mahraz, Sidi Mohammed Ben Abdellah University, BP 1796, Fez, Morocco |
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Received: November 27, 2023; Revised: March 14, 2024 Accepted: March 24, 2024. Published online: April 24, 2024. |
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| ABSTRACT |
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This work explores the optoelectronic properties of CdAg2GeS4 and Ag2GeS3 compounds through the TB-mBJ approximation implemented in the Wien2k software and accessory code BoltzTraP. The electronic profile shows that both compounds have a semiconductor character with a narrow bandgap, which is important for thermoelectric devices. For both compounds, further analyses of the complex dielectric constant ε(ω), refractive index n(ω), reflectivity R(ω), absorption α(ω), and optical conductivity σ(ω) have been reported. We calculated the thermoelectric properties of Ag2GeS3 compound, such as variation of Seebeck coefficient, power factor, thermal and electrical conductivity. Ag2GeS3 is an n-type semiconductor and it exhibits ultra-low glass-like lattice thermal conductivity. |
| Key words:
Density of states · Optical properties · Thermoelectric properties |
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