1. Insight of Electronic and Thermoelectric Properties of CdSiAs2 Ternary Chalcopyrite from First Principles Calculations
- Author
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H. Bouhani-Benziane, Nacera Si Ziani, Mohamed Sahnoun, Melouka Baira, and Abdelkader Belfedal
- Subjects
Condensed matter physics ,Computer science ,Band gap ,Plane wave ,02 engineering and technology ,021001 nanoscience & nanotechnology ,01 natural sciences ,Boltzmann equation ,Condensed Matter::Materials Science ,Thermal conductivity ,Electrical resistivity and conductivity ,Seebeck coefficient ,0103 physical sciences ,Thermoelectric effect ,010306 general physics ,0210 nano-technology ,Ternary operation - Abstract
Electronic and thermoelectric properties of ternary chalcopyrite type CdSiAs2 were studied using the first principles density functional calculations performed in the full potential linear augmented plane wave (FP-LAPW) method as implemented in the WIEN2k code. The thermoelectric properties are calculated by solving the Boltzmann transport equation within the constant relaxation time approximation. The calculated band gap using the Tran-Blaha modified Becke- Johnson potential (TB-mBJ) of CdSiAs2 compound is in good agreement with the available experimental data. Thermoelectric properties like thermopower, electrical conductivity scaled by relaxation time and electronic thermal conductivity scaled by relaxation time are calculated as a function of temperature.
- Published
- 2018
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