A5028204782- Nonlinear Optical Materials Research
- Solid-state spectroscopy and crystallography
- Organic and Molecular Conductors Research
- Advanced Chemical Physics Studies
- Energetic Materials and Combustion
Nanjing University of Posts and Telecommunications
2023-2024
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 0 300[Formula: see text]GPa, delves into diverse properties crystal (C 6 H 9 N 3 O 2 S), encompassing structure, band gap, states, permittivity, and conductivity. Under increasing pressure, intriguing observations emerge. Distortions in molecular structure manifest notably at 70, 130, 270[Formula: accompanied...
Abstract The structure, electronic, and optical properties of bis(salicylaldehyde) crystal under 0–300 GPa pressure are calculated by density functional theory (DFT). By comparing the lattice parameters (i.e., constants, bond lengths, angles) different pressures, it is found that sensitive to change complicatedly with pressure. Furthermore, analysis electronic structure shows an indirect bandgap semiconductor at 0 becomes a conductor 115, 155, 185 GPa, respectively, where far- near-Fermi...