Electronic transport properties of an (8,0) carbon/silicon-carbide nanotube heterojunction

A two-probe system of the heterojunction formed by an (8, 0) carbon nanotube (CNT) and an (8, 0) silicon carbide nanotube (SiCNT) was established based on its optimized structure. By using a method combining nonequilibrium Greens function (NEGF) with density functional theory (DFT), the transport properties of the heterojunction were investigated. Our study reveals that the highest occupied molecular orbital (HOMO) has a higher electron density on the CNT section and the lowest unoccupied molecular orbital (LUMO) mainly concentrates on the interface and the SiCNT section. The positive and negative threshold voltages are +1.8 and -2.2 V, respectively