Proliferating miller indices of C20 fullerene device under DFT-NEGF regime

Abstract

We present ab-initio scrutiny of electron transport through C20 fullerene cleaved with gold electrodes having unique set of miller orientations. The three families of miller indices {100}, {110} and {111} are considered with four exclusive device models for elucidating electronic transport under applied potential of − 2 to +2V. Thereafter, the quantum calculations employing DFT-NEGF are performed for envisaging density of states, transmission function, energy levels, molecular orbitals, charge transfer. These electronic transfer parameters lead to the study of its two electrical parameters: current and conductance. We conclude that in molecular-devices of constituted miller family {110}, HOMO-LUMO gap are inversely proportional to extent of charge carriers. While for miller devices {100} and {111}, the situation is fully contrasting with HOMO-LUMO gap being directly proportional to its charge carriers. Another important conclusion is that the gold electrodes having miller family {100} and {111} are providing equal opportunity to fullerene molecule to imply its behavior while electrodes of miller family {110} are over shadowing the performance of fullerene molecule.