Dispersion Corrected Structural Properties and Quasiparticle Band Gaps of Several Organic Energetic Solids

TL;DR

This study uses advanced computational methods to analyze the structural and electronic properties of energetic solids, highlighting the importance of dispersion corrections and quasiparticle calculations for accurate predictions.

Contribution

It introduces a comprehensive evaluation of dispersion correction methods and demonstrates the significance of GW quasiparticle calculations in predicting band gaps of energetic solids.

Findings

Dispersion correction methods are crucial for accurate structural modeling.

Ground state volumes and bulk moduli vary with the chosen method.

Band gaps range from 4 to 7 eV, confirming insulating behavior.

Abstract

We have performed {\it ab initio} calculations for a series of energetic solids to explore their structural and electronic properties. To evaluate the ground state volume of these molecular solids, different dispersion correction methods were accounted in DFT, namely the Tkatchenko-Scheffler method (with and without self-consistent screening), Grimme's methods (D2, D3(BJ)) and the vdW-DF method. Our results reveals that dispersion correction methods are essential in understanding these complex structures with van der Waals interactions and hydrogen bonding. The calculated ground state volumes and bulk moduli show that the performance of each method is not unique, and therefore a careful examination is mandatory for interpreting theoretical predictions. This work also emphasizes the importance of quasiparticle calculations in predicting the band gap, which is obtained here with the GW approximation. We find that the obtained band gaps are ranging from 4 to 7 eV for the different compounds, indicating their insulating nature. In addition, we show the essential role of quasiparticle band structure calculations to correlate the gap with the energetic properties.