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We present a detailed density functional theory based calculations of thestructural, elastic, lattice dynamical, thermophysical, and optoelectronicproperties of ternary semiconductors CaZn$_2$X$_2$ (X = N, P, As) in thispaper. The obtained lattice parameters are in excellent agreement with theexperimental values and other theoretical findings. These elastic constantssatisfy the mechanical stability criteria. Moreover, many thermophysicalparameters of these compounds are estimated, including the Debye temperature,average sound velocity, melting temperature, heat capacity, lattice thermalconductivity, etc. The comprehensive analysis of the elastic constants andmoduli show that CaZn$_2$X$_2$ compounds possess reasonably good machinability,relatively high Vickers hardness and relatively low Debye temperature. Thephonon dispersion curves and phonon density of states are investigated for thefirst time for the compounds CaZn$_2$P$_2$ and CaZn$_2$As$_2$. It is observedfrom the phonon dispersion curves that the bulk CaZn$_2$X$_2$ (X = N, P, As)compounds are dynamically stable. Electronic properties have been studiedthrough the band structures and electronic energy density of states. Theelectronic band structures show that CaZn$_2$N$_2$ and CaZn$_2$As$_2$ possessdirect band gaps while the compound CaZn$_2$P$_2$ show indirect band gap. Thebonding characters of CaZn$_2$X$_2$ (X = N, P, As) compounds are investigated.Energy dependent optical parameters exhibit good correspondence with theelectronic energy density of states features. We have thoroughly discussed thereflectivity, absorption coefficient, refractive index, dielectric function,optical conductivity and loss function of these semiconductors. The opticalabsorption, reflectivity spectra and the refractive index of CaZn$_2$X$_2$ (X =N, P, As) show that the compounds hold promise to be used in optoelectronicdevices.

A comparative study of the structural, elastic, thermophysical, and  optoelectronic properties of CaZn$_2$X$_2$ (X = N, P, As) semiconductors via  ab-initio approach