Mechanical, optoelectronic and thermoelectric properties of half-Heusler p-type semiconductor BaAgP: A DFT investigation

Abstract: We have explored the mechanical, electronic, optical and thermoelectric properties of p-type half-Heusler compound BaAgP for the first time using density functional theory based calculations. The mechanical and dynamical stability of this compound is confirmed by studying the Born stability criteria and phonon dispersion curve, respectively. It is soft, ductile and elastically anisotropic. The atomic bonding along a-axis is stronger than that along c-axis. The calculated electronic structure reveals that the studied compound is an indirect band gap semiconductor. The analysis of charge density distribution map and Mulliken population reveals that the bonding in BaAgP is a mixture of covalent and ionic. The optical features confirm that BaAgP is optically anisotropic. The high absorption coefficient and low reflectivity in the visible to ultraviolet region make this compound a possible candidate for solar cell and optoelectronic device applications. The thermoelectric properties have been evaluated by solving the Boltzmann semi-classical transport equations. The calculated power factor at 1000K along a-axis is 35.2 micro-W/cmK2 (with tau=10-14 s) which is ~3.5 times larger than that of SnSe, a promising layered thermoelectric materials. The thermoelectric figure of merit, ZT of BaAgP is 0.44 which is small due to high thermal conductivity. So the reduction of thermal conductivity is essential to enhance thermoelectric performance of BaAgP in device applications.