Impact of Electric Field and Biaxial Strain on the Structural, Phonon, and Optical Features of Bulk and Monolayer Potassium Nitride

Abstract

First-principles calculations are used within the framework of density functional theory to investigate the electronic, structural, magnetic and optical properties of Potassium Nitride (KN) in the bulk and monolayer states. This compound is dynamically stable according to phonon calculations. The results show that the energy gap decreases from the bulk to the monolayer. The equilibrium lattice constant increases when changing from bulk to monolayer, and the half-metallic (HM) character remains preserved in that case. According to the Slater–Pauling statute (Zt-4), the total magnetic moment equals 2 µB per unit cell. The electric field and biaxial strain affect the monolayer's electronic and magnetic characteristics were investigated. The magnitude of the spin-up channel concerning the energy gap changes under the biaxial strain. In particular, it decreases under tensile strain and increases under compression strain. Given that the values of magnetic moments remain unchanged, the HM property can be preserved for significant strains. When the electric field reaches -0.6 V/nm, the half-metallic property of this compound will be destroyed. It affects the energy gap and eliminates the HM trait since the magnetic moment of the K grew significantly greater than the moment of the N, and the N played a significant role in the realization of the half-metallic characteristic.