Effect of boron/nitrogen co-doping on transport properties of C60 molecular devices

WU Xiao-zan(伍晓赞)^1,2, HUANG Guang-hui(黄光辉)¹, TAO Qing-bin(陶庆斌)¹, XU Hui(徐慧)^1,2

(1. School of Physical and Electronics, Central South University, Changsha 410083, China;
2. School of Materials Science and Engineering, Central South University, Changsha 410083, China)

Abstract:By using nonequilibrium Green’s function method and first-principles calculations, the electronic transport properties of doped C60 molecular devices were investigated. It is revealed that the C60 molecular devices show the metal behavior due to the interaction between the C60 molecule and the metal electrode. The current-voltage curve displays a linear behavior at low bias, and the currents have the relation of M1>M3>M4>M2 when the bias voltage is lower than 0.6 V. Electronic transport properties are affected greatly by the doped atoms. Negative differential resistance is found in a certain bias range for C60 and C58BN molecular devices, but cannot be observed in C59B and C59N molecular devices. These unconventional effects can be used to design novel nanoelectronic devices.

Key words:negative differential resistance; molecular device; electronic transport property; first-principles calculation