Thermoelectric power factor of Bi-Sb-Te and Bi-Te-Se alloys and doping strategy: First-principles study

Abstract

By performing first principles calculations combined with Boltzmann transport equations, we calculate the thermoelectric power factor (PF) of Bi-Sb-Te and Bi-Te-Se ternary alloys as a function of alloy composition ratio, carrier concentration, and temperature. The point defect formation energy calculations also perform to search potential n-type dopant candidates in ternaries.

arXiv comment18 pages, 9 figures

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• Hybrid-functional and quasi-particle calculations of band structures of Mg2Si, Mg2Ge, and Mg2Sn
• Wiedemann-Franz Law and Thermoelectric Inequalities: Effective ZT and Single-leg Efficiency Overestimation