A first-principle study on the pressure-dependent structural, electronic, and optical properties of 4-Hydrazine Benzene Sulfonamide

Abstract

This study utilizes first-principle density functional theory (DFT) to explore the high-pressure behavior of 4-hydrazine benzene sulfonamide. Our investigation, spanning pressures from 0 to 300[Formula: see text]GPa, delves into diverse properties of the crystal (C6H9N3O2S), encompassing the crystal structure, band gap, density of states, permittivity, and conductivity. Under increasing pressure, intriguing observations emerge. Distortions in the molecular structure manifest notably at 70, 130, and 270[Formula: see text]GPa, accompanied by distinctive anisotropic behavior in lattice constants. Notably, our scrutiny of the band gap and density of states exposes a transition from a semiconductor to a metallic state and back to a semiconductor state, illuminating the profound influence of pressure on the material’s electronic structure. At 0[Formula: see text]GPa, the real part of permittivity registers negative values within the 15.6–20.2[Formula: see text]eV energy range, suggesting the crystal’s inability to propagate light and its manifestation of metallic reflection properties. Conversely, at 270[Formula: see text]GPa, the imaginary part of permittivity indicates metallic characteristics within the electronic structure, alongside a substantial energy loss in the crystal’s real part of conductivity. Moreover, the imaginary part of conductivity unveils pronounced energy conversion between the driving electric field and current excitation, hinting at structural instability under this extreme pressure. This research contributes vital insights into the behavior of hydrocarbons under high pressure, filling crucial gaps in our understanding of their properties.