Computational Prediction of Structural, Electronic, Elastic, and Thermoelectric Properties of FeVX (X = As, P) Half-Heusler Compounds

Abstract

Structural, electronic, elastic, and transport properties of FeVX (X = As, P) half-Heusler (HH) compounds have been calculated using density functional theory (DFT). The generalized gradient approximation developed by Perdew–Burke–Ernzerhof (GGA-PBE) is utilized for the calculation of the structural properties and the mechanical parameters of FeVX (X = As, P), indicating that the studied compounds are mechanically stable. The Tran and Blaha-modified Becke–Johnson potential (TB-mBJ) is utilized to improve the investigation of the electronic structure and also indicates that the FeVX (X = As, P) compounds are narrow-gap semiconductors. Calculations of transport efficiency are performed using the semiclassical Boltzmann theory. The figure of merit ZT is near unity at room temperature, indicating that both compounds are good candidates for use in transport devices.