The thermodynamic, photovoltaic characteristic and electronic analysis on a group of benzimidazole derivatives: a quantum chemical study

Abstract

A density functional theory study was carried out on benzimidazole derivatives in the gas phase to investigate the effect of temperature on the molecules and to estimate thermodynamic properties such as enthalpy, entropy, heat capacity, and correlation properties. The temperature range (200 K to 1000 K) was investigated using determine the energy behavior and the moment of the compound in the gas phase. Calculations of the energy gap between the highest occupied molecular orbitals and lowest-lying unoccupied molecular orbitals, various orbital transitions and photovoltaic properties were performed. Natural bond orbital (NBO) analysis was performed to illustrate charge transfer between localized bonds and lone pairs. The NBO analysis was also performed at the same level of theory. UV–visible absorption spectra, exciton binding energies, and reorganization energies have been calculated. The electron–hole separation and intrinsic charge carrier tendencies of the molecules have been evaluated. Based on these findings, the investigated molecules demonstrate significant potential for optical and photovoltaic applications, owing to their narrow band gaps, efficient electron-transfer characteristics, and excellent open-circuit voltages.