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

Authors

  • Noman Akhtar, Muhammad Amir Rafiq, Muhammad Nasir Rasul, Altaf Hussain The Islamia University of Bahawalpur

Keywords:

OLCAO; Electronic Structure; Bonding behavior; Optical Properties; DFT

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 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 have been observed in total density of states 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 Zn-N bonding pair over the Zn-X pair. Localization index reflects delocalization of electronic states in the vicinity of 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.

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Published

2022-08-25

How to Cite

Noman Akhtar, Muhammad Amir Rafiq, Muhammad Nasir Rasul, Altaf Hussain. (2022). Exploring the Structural, Electronic, Bonding and Optical Properties of Zn2NX (X = Cl, Br, I) via First-principles. Pakistan Journal of Physical and Mathematical Sciences, 1(1), 1–15. Retrieved from https://journals.iub.edu.pk/index.php/pjpms/article/view/921