Exploring the Structural, Electronic, Bonding and Optical Properties of Zn2NX (X = Cl, Br, I) via First-principles

Abstract

Density functional theory-based calculations have been performed to explore the structural, electronic, bonding, and optical properties of Zn2NX (X = Cl, Br, I) compounds using the orthogonalized linear combination of atomic orbitals method. The orthorhombic Zn2NX (X = Cl, Br, I) compounds are direct band gap (Eg > 2.00 eV) semiconductors proposed by electronic properties. Among the constituent atoms, the dominating role of Zn-atomic sites has been observed in the total density of state spectra. Effective charge calculations suggested the anionic character of Zn-sites while the cationic nature of both N- and X-sites. The stronger bonding mechanism is owned by the Zn-N bonding pair over the Zn-X pair. The localization index reflects delocalization of electronic states in the vicinity of the Fermi level. The interatomic bonding and strength of crystal structure have been elaborated by computed bond order values. Dielectric and optical analysis disclosed the anisotropic features of Zn2NX (X = Cl, Br, I) compounds. Keywords