Structural, electronic, optoelectronic and transport properties of LuZnCuAs2 compound: First principle calculations under DFT

Abstract We have reported on theoretical insights of LuZnCuAs2 compound from Zintl family using computational code WIEN2k where we optimized unit cell volume at ground state and investigated its structural, electronic, optoelectronic and thermal properties on three different potentials including local density approximation (LDA), generalized gradient approximation (GGA) and generalized gradient approximation plus Tran-Blaha modified Becke-Johnson (GGA + mBJ). The former two suggested a semi-metallic behavior whereas GGA + mBJ showed semiconductor regime with band gap of 0.4 eV. We observed major contribution of 5d-shell of Lutetium (Lu) in density of states (DOS) relative to 3d-shells of Zinc (Zn) and Copper (Cu). We have reported on reflectivity, refractive index, energy loss and absorption of LuZnCuAs2. We also studied thermal behavior of LuZnCuAs2 using BoltzTrap as implemented in WIEN2k code where we calculated its electrical conductivity, Seebeck coefficient, thermal conductivity and the dimensionless figure of merit (ZT).