Exploring the charge density distribution and the electrical characteristics of Oligo phenylene ethylene molecular nanowire using quantum chemical and charge density analysis

► The applied electric fields (EF) altered the charge density distribution of AuSOPESAu molecule. ► AuS bonds exhibit closed-shell (non-covalent) type of interaction. ► As the field increases, the dipole moment of the molecule increases rapidly. ► Energy level variations are almost symmetric for both the directions of applied EFs. ► I-V characteristic reveals OPE exhibit nonlinear behavior.