A DFT Study for Analyzing Opto-electronic Behavior of ZnCN2

We obtained optoelectronic properties of wide band gap semiconductor ternary chalcopyrite ZnCN2 through density functional theory, which is executed in the Wien2k package. The full-potential linearized augmented plane wave method is utilized to sort out the equation of Kohn–Sham. The optoelectronic properties are computed by choosing exchange-correlational potential named as generalized gradient approximation in order to yield good results. The computed results ratified the compound ZnCN2 having direct band gap of 1.94 eV, and its prominent intensity is in range 3–5 eV revealed through absorption spectra which supports its availability in optoelectronic applications.