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

TL;DR

This study uses first-principles calculations and Boltzmann transport equations to analyze the thermoelectric power factor of Bi-Sb-Te and Bi-Te-Se alloys, exploring composition, doping, and temperature effects.

Contribution

It provides a comprehensive first-principles analysis of thermoelectric properties and dopant candidates in Bi-based alloys, advancing materials design for thermoelectric applications.

Findings

Identification of optimal alloy compositions for thermoelectric performance

Potential n-type dopants for Bi-Sb-Te and Bi-Te-Se alloys

Dependence of power factor on temperature and carrier concentration

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.