By applying the non-equilibrium Green's function (NEGF) technique, the Landauer–Buttiker theory and the Fisher–Lee formula, we have investigated the transport behavior of a C60– n X n (X=N, B) molecule coupled to two semi-infinite SWCNT electrodes. In this study, the coupling through the carbon, boron and nitrogen atoms to the electrodes will be considered. We study the effects of different contact geometries, the electron–phonon interaction and the number of doped atoms on the current value and negative differential resistance (NDR) behavior of C60– n X n . Our results indicate that the transmission coefficient and the NDR behavior of C60– n X n vary on changing n and X. Moreover, NDR behavior is observed in C60– n X n with different contacts and in C60 with C5 and C6 contacts. C60– n X n molecules are suggested for the operation of devices with a nanoscale current.
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