Proliferating miller indices of C-20 fullerene device under DFT-NEGF regime

作者：Kaur Milanpreet^*; Sawhney Ravinder Singh; Engles Derick

来源：Journal of Molecular Graphics and Modelling, 2017, 71: 184-191.

DOI：10.1016/j.jmgm.2016.10.017

• Density Functional Theory (DFT)
• C-20 fullerene
• Non-Equilibrium Green's NEGF)
• HOMO-LUMO gap (HLG)

We present ab-initio scrutiny of electron transport through C-20 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 +2 V. 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.

• 出版日期2017-1