Abstract
Abstract Ab intio computations have been performed for computing opto-electronic and structural characteristics to reveal utility of ternary chalcopyrite HgCN2 in optoelectronic applications. Structural optimization has been carried out by using Perdew-Burke-Ernzerhof Generalized Gradient Approximation (PBE-GGA). Tran-Blaha-modified Becke Johnson (TB-mBJ) exchange–correlation potential has been adopted here for determining the opto-electronic behavior of HgCN2. All computations are performed utilizing most accurate Full-potential Linearized Augmented Plane Wave method. It exhibits direct band gap of 1.10 eV through band structure calculations and isotropic nature is recorded for present compound at lower frequency. Absorption spectra measured have shown that present compound have prominent intensity in the energy range 3–5 eV.
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