Comparative Study of Symmetrical And Asymmetrical B40 Molecular Junctions

Abstract The quantum transport in symmetric and asymmetric borospherne based molecular junction with adenine has been probed. Adenine is a nucleobase of DNA among the four nucleobases of DNA, adenine is selected because of its excellent transport properties. The DFT-NEGF mathematical approach has been utilized. This was further used to calculate quantum transport parameters such as the I-V curve, transmission spectra, highest occupied molecular orbital (HOMO)- lowest occupied molecular orbital (LUMO) gap (HLG), differential conductance, and transmission pathways. From our research work we have noticed that both symmetric and asymmetric devices exhibit non-linear behavior thus leading to non-differential resistance (NDR). Alos symmetric B40 molecular device has reduced HLG in contrast to asymmetric B40 molecular device. This drop-in HLG is due to a reduction in electron density. A high rectification ratio for the devices is observed at 0.2V. Hence symmetric and asymmetric B40 molecular junction is the potential candidates that can be utilized in future nano-scale devices.