Effects of pressure on structural, electronic, optical, and mechanical properties of nitrogen-rich energetic material: 6-azido-8-nitrotetrazolo[1,5-b]pyridazine-7-amine (3at)

Context and results: 6-Azido-8-nitrotetrazolo[1,5-b]pyridazine-7-amine (3at) is a promising green energetic material, which meets the development requirements of environment-friendly explosives. By discussing the relationship between lattice parameters and pressure, it is found that the compression ratio indicates anisotropy of compressibility. And bond lengths get shorter under pressure, resulting in stronger intermolecular bonds. The N₃ group rotates under pressure. And then, the optical properties basically change regularly with the change of pressure. As the pressure increases, the absorption range widens. In the low energy interval, it shows transparency, and then with the increase of energy and pressure, it shows better optical activity. With the increase of pressure and energy, the absorption coefficient increases, representing that the optical activity becomes high. Finally, according to the analysis of mechanical properties, 3at exhibited brittle behavior at 0 GPa and 100 GPa, while at 10 to 90 GPa, the values of ν and B/G are malleable. Computational and theoretical techniques: Based on density functional theory, the crystal parameters, electronic properties, optical properties, and elastic and mechanical properties of 3at under different pressures were studied theoretically. The GGA-PW91+OBS method was used to calculate the physical parameters under pressure, such as lattice parameters, energy band structures, dielectric function, refractive index, absorption coefficient, and elastic constants. Physical properties under (3at) pressure are predicted.