Density Functional Theory Study of the High-Pressure Characterization of Nitrogen-Rich Energetic Materials: Bis-Triaminoguanidinium Azotetrazolate (TAGzT)

Using density functional theory calculations, the structural, electronic, and absorption properties of the promising nitrogen-rich energetic compound bis-triaminoguanidinium azotetrazolate (TAGzT) under hydrostatic compression of 0–50 GPa are investigated. The results show that TAGzT has a structural transition at the pressure of 29.4 GPa. The results also show that the compressibility of TAGzT is anisotropic, and its structure is much stiffer in the b direction. Analysis of electronic properties shows that TAGzT transforms into a metallic system at 29.4 GPa due to the structural transition, where TAGzT becomes more sensitive under the pressure compression. The absorption spectra indicate that TAGzT has higher transparency in the infrared region and high optical activity in UV light, and its optical activity increases as pressure increases. This study may provide useful information for understanding how TAGzT behaves under high pressure.