The device model. A (C60)2 complex is sandwiched between two Au(100) leads. The top atom with a different color from that of other atoms in each molecule indicate the B or N impurity atoms.
The transmission functions for the device with: (a) No doping; (b) N:N doping; and (c) B:B doping.
The PDOS of all the atoms in the cluster dimer (C60)2 with: (a) No doping; (b) N:N doping; and (c) B:B doping. The DOS shown is for the sum of the spin up and spin down components. The atoms are indexed from left to right along the transport direction. The magnitude of DOS is displayed by the color brightness shown in the right colorbox. The dark and bright colors represent regions of low and high DOS, respectively. The bright regions labeled by “HOMO” and “LUMO” indicate the HOMO and LUMO of the molecules. The horizontal dashed line indicates the Fermi level. The white dashed line box in the HOMO–LUMO gap and between atoms 31 and 90 indicates the “blackbox” in which the DOS is almost zero.
(a) The I − V curve for the N and B codoping cases. “N:B” means doping one N in the left C60 and one B atom in the right C60, while “NN:BB” means doping two N atoms and two B atoms in the molecules, respectively. (b) A cartoon diode model for understanding the rectification in (a). The arrows indicate the shift directions of the energy levels of the two C60s when the potential in the right lead is higher than that in the left one.
The transmission functions in energy range [−0.50, 0.50] eV under different biases for the N:B doping scheme: (a) positive bias; (b) negative bias.
The PDOS distribution of all the atoms in the molecules under different biases. The magnitude of DOS is displayed by the color brightness shown in the right colorbox. The bright areas labeled by “H-1” and “L-1” indicate the positions of the HOMO and LUMO of the left C60 while the bright areas labeled by “H-2” and “L-2” indicate those of the right C60.
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