Electronic Structure and Thermoelectric Properties of β-Ag8GeSe6 Crystal Calculated by DFT

Authors I.V. Semkiv1 , H.A. Ilchuk1 , M. Pawłowski2, , N.Yu. Kashuba1 , N.T. Pokladok1, A.I. Kashuba1
Affiliations

1Department of General Physics, Lviv Polytechnic National University, Lviv, Ukraine

2Faculty of Physics, Warsaw University of Technology, 00-662 Warsaw, Poland

Е-mail ihor.v.semkiv@lpnu.ua
Issue Volume 16, Year 2024, Number 4
Dates Received 20 June 2024; revised manuscript received 14 August 2024; published online 27 August 2024
Citation I.V. Semkiv, H.A. Ilchuk, et al., J. Nano- Electron. Phys. 16 No 4, 04036 (2024)
DOI https://doi.org/10.21272/jnep.16(4).04036
PACS Number(s) 71.20. – b
Keywords Density functional theory (5) , Electron band structure, Effective mass (2) , Density of state (6) , Seebeck coefficient, Power factor.
Annotation

The β-Ag8GeSe6 crystallizes in the orthorhombic structure (Pma21 space group) at room temperature and is studied in the framework of density functional theory. The theoretical first-principle calculations of the electronic band structure, density of states, Seebeck coefficient, power factor, electrical conductivity and effective mass of the electron and hole of β-Ag8GeSe6 crystal are estimated by the generalized gradient approximation (GGA). A Perdew–Burke–Ernzerhof functional (PBE) was utilized. The effective mass of the electrons and holes was calculated based on the electronic band structure. Seebeck coefficient, power factor and electrical conductivity as functional temperature are studied and discussed. All obtained values at room temperature are compared with known experimental results.

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