Abstract
The transport properties of molecular wire comprising of B40 fullerene are investigated by employing density functional theory (DFT) and non-equilibrium green’s function (NEGF) methodology. The quantum transport is evaluated by calculating the density of states, transmission spectra at various bias voltages, molecular energy spectra, HOMO-LUMO gap, current–voltage curve, and transmission pathways. In context to its properties, results show that by increasing the length of molecular wire, the device exhibits rectification ratio and prominent NDR behavior. I–V curve scrutinizes that as the length of wire is increased the curve becomes non-linear. This non-linear behavior is more prominent in the case when the length of wire is increased up to six fullerene cages significant rectification ratio (R.R) and negative differential resistance (NDR) comes into the picture. The excellent negative differential resistance ensures that a device with at least six molecular wires can be used as a tunnel diode.Graphic abstract
Highlights
The last two decades have brought a revolution in the field of nanomaterials; researchers and engineers have been actively engaged in finding various applications of nanomaterials in the field of medical, environment, and electronics
Single molecular junction has the highest value of current, whereas on increasing the length of wire value of current keeps on reducing
It is deduced that for the first four devices LUMO orbitals play a dominant role in the transmission and for the other two devices highest occupied molecular orbital (HOMO) orbitals dominate the transmission
Summary
The last two decades have brought a revolution in the field of nanomaterials; researchers and engineers have been actively engaged in finding various applications of nanomaterials in the field of medical, environment, and electronics. Due to the availability of organic and inorganic material, the field of molecular electronics has become the center of attention for the research community. Researcher’s started the research in the field of carbon fullerenes and their transport behavior under equilibrium and non-equilibrium conditions. In 1985 Kroto discovered the carbon fullerene C60 which was marked as a breakthrough in the field of mole electronics [2]. Prinzbach amalgamed the C 20 fullerene molecule in the year 2000 which began the research in this area [3]. Researchers altered the carbon fullerene properties by decorating the fullerene cage with a different atom or by endohedral or exohedral placement. Various properties of C 20 were scrutinized utilizing the local density approximation approach [4]
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