Structural, electronic, and optical properties of two-dimensional and bulk ZrNBr from first-principles calculations

Abstract

A recent study proved that β-ZrNBr displays multifunctionalities in optical applications. Based on DFT, a detailed investigation of crystal structures, electronic, and optical properties were investigated across monolayer, bilayer, trilayer, and bulk forms. Results revealed bulk and 2D ZrNBr are semiconductor nature with indirect band gaps decreasing with layer number. Electronic structure analysis highlighted contributions from Zr-4d, N-2p, and Br-4p hybrids. Optical properties including dielectric function, reflectance, absorption coefficient, and transmittance are also analyzed. The obtained results indicate that 2D and bulk ZrNBr are both p-type transparent conductive materials, with monolayer ZrNBr exhibiting superior performance in transparency and conductivity.