Structural, elastic, optical properties and quasiparticle band structure of solid cyanuric triazide

TL;DR

This study investigates the structural, elastic, optical, and quasiparticle electronic properties of solid cyanuric triazide, revealing its potential as a secondary explosive with a wide band gap and notable optical features.

Contribution

The paper provides a comprehensive analysis of cyanuric triazide's properties using advanced computational methods, including vdW-corrected DFT and G0W0, which is novel for this compound.

Findings

Bulk modulus consistent with explosive materials

Indirect band gap of 6.33 eV from G0W0 calculations

Optical and detonation properties characterized at ambient conditions

Abstract

In this letter, we report the structural, elastic, and quasiparticle band structure of cynauric triazide. The structural properties using a dispersion corrected method to treat van der Waals (vdW) forces offers a significant improvement in the description of the ground state properties. The predicted bulk modulus from the equation of state and the elastic constants are consistent and the magnitude lies in the order of secondary explosives. Then, the G$_0$W$_0$ approximation is used to study the band structure and an indirect band gap of 6.33 eV is obtained. Finally, we have calculated the optical and detonation characteristics at ambient pressure.