Comparative study of symmetrical and asymmetrical B40 molecular junctions

This work investigates quantum transport in symmetrical and asymmetrical borospherene-based molecular junctions with adenine. Adenine is one of the four nucleobases DNA was selected because its excellent properties. The density functional/non-equilibrium Green's function (DFT-NEGF) mathematical approach utilized, which further used to calculate parameters including I–V curve, transmission spectra, highest occupied orbital (HOMO)–lowest (LUMO) gap (HLG), differential conductance, pathways. We observed that both devices exhibit nonlinear behavior, thus leading non-differential resistance. Also, B40 device demonstrated reduced HLG relative device. drop due a reduction electron density. A high rectification ratio for at 0.2 V. Hence, are potential candidates use future nanoscale devices.