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We have examined structural, electronic, optical and thermoelectric properties of α phase of half–Heusler materials LiZnX (X = N, P & As) using first-principles calculation based on density functional theory followed by semi-classical Boltzmann theory using linearized augmented plane wave (LAPW) technique employing hybrid functionals. The band gap of LiZnX (X = N, P & As) is 1.91 eV, 2.04 eV and 1.51 eV correspondingly; which is in best agreement with available theoretical and experimental statistics. The optical parameters for example, dielectric constant, refractive index, optical conductivity, reflectivity and absorption parameter have been computed. We have also computed transport properties for example, Seebeck coefficient, thermal conductivity, electrical conductivity, power factor (P.F.) and figure of merit (ZT) at three distinct temperatures 300 K, 550 K and 800 K. A detailed comparison between calculated results and earlier available data shows that these compounds are potential photovoltaic in the visible and near-infrared regions; while they block the harmful ultraviolet radiation and hence may be successfully used for optoelectronic devices and as a shield for UV radiation. Also, these compounds have been detected as potential candidates for thermoelectric applications.

A study of experimental data reveals that the bulk modulus of chalcogenides and pnictides based chalcopyrites (AIIBIVC2 V and AI BIIIC2 VI) can be explained by a simple scaling rule that rely only on the crystal ionicity, ionic charge product, and the melting temperature. PVV theory of crystal ionicity, temperature dependence of elasticity and product of ionic charge theory are taken into account for the study. Based on this result, a simple microhardnessbulk modulus relation is applied to evaluate the microhardness of the complex compounds; which correspond well with the experimental data and other published results. The proposed findings support in the modeling of emerging semiconductor materials and even understanding of their mechanical properties for optoelectronics, photovoltaic, electromagnetic (EM) screening, and spintronic applications. PACS: 62.20.-x; 62.20.Qp

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