THE FIRST PRINCIPLE STUDY: STRUCTURAL, ELECTRONIC AND OPTICAL PROPERTIES OF X2ZnN2 (X:Ca,Ba,Sr)

In this work, we used first-principles calculations based on DFT with mBJLDA potential. The properties of tetragonal Ca2ZnN2, Ba2ZnN2 and Sr2ZnN2 structures have been investigated using FP-LAPW method. We have calculated the ground-state energy, the lattice constants, density of state (DOS), band gap, optical conductivity and dielectric constant of these structures using Wien2k package. The structure optimization is in good agreement with experimental and theoretical results. All structures present semiconductor band features. Ba2ZnN2 and Ca2ZnN2 have indirect band gap with 1.345 eV and 1.62 eV values and Sr2ZnN2 has direct band gap with 1.45 eV. The calculated optical parameters indicate that all materials are promising candidates for optoelectronic applications.