Abstract
The effect of gate voltage on electronic transport properties in single C60 molecular device is investigated by a first-principles method based on density functional theory and nonequilibrium Green's function formalism. The calculated results show that the variation of the equilibrium conductance with gate voltage strongly corresponds with the variation of transmission eigenvalues and depends on the shift of molecular orbitals. The positive gate voltage can enhance the device's electronic transport, while negative gate voltage weaken it, which shows a gate-controlled molecular current switch. More importantly, the negative differential resistance behavior is observed and can be modulated by the gate potential. A detailed explanations for these phenomena are given.
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