Theoretical calculations on the structural, electronic and optical properties of bulk silver nitrides

TL;DR

This paper uses first-principles calculations to explore the structural, electronic, and optical properties of bulk silver nitrides, providing detailed theoretical insights and comparisons with experimental data.

Contribution

It offers a comprehensive theoretical study of silver nitrides using DFT and GW methods, including structural, electronic, and optical properties for various stoichiometries.

Findings

Identified the most stable phases of Ag3N, AgN, and AgN2.

Calculated optical spectra using RPA and GW approximations.

Compared theoretical results with experimental data.

Abstract

We present a first-principles investigation of structural, electronic and optical properties of bulk crystalline Ag3N, AgN and AgN2 based on density functional theory (DFT) and many-body perturbation theory. The equation of state (EOS), energy-optimized geometries, cohesive and formation energies, and bulk modulus and its pressure derivative of these three stoichiometries in a set of twenty different structures have been studied. Band diagrams and total and orbital-resolved density of states (DOS) of the most stable phases have been carefully examined. Within the random-phase approximation (RPA) to the dielectric tensor, the single-particle spectra of the quasi electrons and quasi holes were obtained via the GW approximation to the self-energy operator, and optical spectra were calculated. The results obtained were compared with experiment and with previously performed calculations.