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).

我们已经使用计算代码WIEN2k报告了来自Zintl家族的LuZnCuAs ₂化合物的理论见解，我们在其中优化了基态的晶胞体积，并研究了其在三种不同电势下的结构，电子，光电和热学性质，包括局部密度近似（LDA），广义梯度近似（GGA）和广义梯度近似加上Tran-Blaha修正的Becke-Johnson（GGA + mBJ）。前两个显示出半金属行为，而GGA + mBJ显示出半导体态，带隙为0.4 eV。我们观察到L（Lu）的5d壳相对于锌（Zn）和铜（Cu）的3d壳在状态密度（DOS）中的主要贡献。我们已经报道了LuZnCuAs _2的反射率，折射率，能量损失和吸收。我们还使用Wien2k代码中实现的BoltzTrap研究了LuZnCuAs _2的热行为，在其中我们计算了其电导率，塞贝克系数，热导率和无量纲品质因数（ZT）。