Investigation of transport behavior in borospherene-based molecular wire for rectification applications

Abstract The transport properties of molecular wire comprising B 40 fullerene are investigated by employing density functional theory (DFT) and non-equilibrium green’s function (NEGF) methodology. quantum is evaluated calculating the states, transmission spectra at various bias voltages, energy spectra, HOMO-LUMO gap, current–voltage curve, pathways. In context to its properties, results show that increasing length wire, device exhibits rectification ratio prominent NDR behavior. I – V curve scrutinizes as increased becomes non-linear. This non-linear behavior more in case when up six cages significant (R.R) negative differential resistance (NDR) comes into picture. excellent ensures a with least wires can be used tunnel diode. Graphic abstract