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