Thermoelectric properties of K2SnBr6: A DFT insight
Debidatta Behera, Ramesh Sharma, Sanat Kumar Mukherjee
Abstract
The Full Potential Linearized Augmented Plane Wave (FP-LAPW) method that relied on density functional theory (DFT) was employed to examine the structural, electrical, and transport properties of K2SnBr6 compound. For structural optimization Generalized gradient approximation (GGA) was considered while mBJ potential was addressed for electronic band structure estimation. The computed band structure for K2SnBr6 is 2.23 eV. The transport parameters such as See beck coefficient, thermal conductivity, electrical conductivity, and power factor as a function of temperature as well as chemical potential were calculated using the Boltzmann transport equations. Thehighpower factor of the investigated cubic K2SnBr6 compound suggest its potential application in thermoelectric devices.