Structural and electronic properties of 5,5′-Hydrazinebistetrazole under high pressure: A DFT study

Abstract

We have investigated the effect of pressure on the structural and electronic properties of 5,5′-Hydrazinebistetrazole (HBTA) up to 25 GPa using first principles calculations. The recently developed van der Waals density functional approach (optB88-vdW) have been employed for the accurate description of intermolecular interactions. The obtained theoretical lattice constants and volume are consistent with the experimental data under the studied pressure range. The electronic structure calculations using Tran-Blaha modified Becke Johnson (TB-mBJ) potential show that HBTA is an indirect band gap insulator (4.31 eV) along Γ - Z direction and the gap is found to decrease gradually as a function of pressure. The Hirshfeld surfaces analysis and the corresponding 2D fingerprint plots show reduction in the N...H/H...N contribution, which supports the experimentally reported weakening of hydrogen bonding under pressure.