Gate-controlled low-bias rectifying behaviors in BDC60 molecule

• Effect of gate voltage on the transport properties of BDC60 molecule are studied.
• Obvious rectifying behavior is obtained at much low bias region.
• The rectification is attributed to the alignment of PDOS peaks on two C60 moieties.

Using first-principles density functional theory and non-equilibrium Greenʼs function formalism for quantum transport calculation, we have investigated the effect of gate voltage on the electronic transport properties of BDC60-based molecular junction. The results show that the transport properties are strongly modulated by the applied gate voltage, and the current–voltage curve displays an obvious rectifying behavior at much low bias region. The mechanism for the rectifying behavior is analyzed by the bias-dependent transmission spectrum, projected density of states, spatial distribution of molecular projected self-consistent Hamiltonian orbitals and voltage drop over the junction.