A theoretical investigation of structural, electronic and optical properties of bulk copper nitrides

TL;DR

This study uses first-principles DFT and GW0 calculations to analyze the structural, electronic, and optical properties of bulk copper nitrides across various phases, providing insights into their stability and spectra.

Contribution

It offers a comprehensive theoretical analysis of multiple copper nitride phases, including new optical spectra calculations and phase stability insights.

Findings

Identified most stable structural phases for Cu3N, CuN, and CuN2.

Calculated electronic band structures and density of states.

Predicted optical spectra consistent with experimental data.

Abstract

We present a detailed first-principles DFT study of the equation of state (EOS), energy-optimized geometries, phase stabilities and electronic properties of bulk crystalline Cu3N, CuN and CuN2 in a set of twenty different structural phases. We analyzed different structural preferences for these three stoichiometries and determined their equilibrium structural parameters. Band-structure and density of states of the relatively most stable phases were carefully investigated. Further, we carried out GW0 calculations within the random-phase approximation (RPA) to the dielectric tensor to investigate the optical spectra of the experimentally synthesized phase Cu3N(D0_9). Obtained results are compared with experiment and with previous calculations.