Abstract
Theoretical understanding of electron transport phenomena through single molecules is of great importance for the design of future devices and materials in molecular electronics. Nonequilibrium Green's function (NEGF) formalism combined with extended Huckel (EHT) theory is used to investigate the electron transport characteristics of Au –benzene– Au , Au –borazine– Au , and Au –BCN– Au systems with selenium (Se) as terminal group. It is observed that the energy gap between the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) of borazine ring is higher than the benzene and BCN does. Our result shows that for the terminal group selenium borazine is the best core molecule than benzene and BCN systems.
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