A comparative study of the structural, elastic, thermophysical, and optoelectronic properties of CaZn2X2 (X = N, P, As) semiconductors via ab-initio approach

We present a detailed density functional theory (DFT) based calculations of the structural, elastic, lattice dynamical, thermophysical, and optoelectronic properties ternary semiconductors CaZn2X2 (X = N, P, As) in this paper. The obtained parameters are excellent agreement with experimental values other theoretical findings. elastic constants calculated. computed satisfy mechanical stability criteria. Moreover, large numbers thermophysical these compounds estimated, including Debye temperature, average sound velocity, melting heat capacity, thermal conductivity, etc. comprehensive analysis moduli show that possess reasonably good machinability, strongly X-dependent temperature high Vickers hardness. phonon dispersion curves states investigated for first time CaZn2P2 CaZn2As2. It is observed from bulk dynamically stable ground state. Electronic have been studied through band structures electronic energy states. HSE06 (hybrid) used to estimate gaps accurately. CaZn2N2 CaZn2As2 direct while compound has an indirect gap. bonding characters investigated. thoroughly discussed reflectivity, absorption coefficient, refractive index, dielectric function, optical conductivity loss function semiconductors. absorption, reflectivity spectra index they hold promise be devices.