Ballistic transport simulation of acceptor-donor C₃N/C₃B double-wall hetero-nanotube field effect transistors

The one-dimensional (1D) acceptor-donor (A-D) hetero-nanotube (HNT) has attracted much attention as a potential candidate for a channel structure of next-generation field effect transistors (FETs). Herein, we designed A-D C₃N/C₃B double-wall (dw) HNTs by coaxially wrapping C₃N and C₃B nanotubes together. By using density functional theory (DFT) combined with the nonequilibrium Green's function (NEGF) formalism, we studied the electronic properties and ballistic transport behavior of C₃N/C₃B dwHNTs in comparison with the ones in vertical stacking contact. The remarkable charge transfer between C₃N and C₃B nanotubes and band hybridization in C₃N/C₃B dwHNTs originate from the strong intertubular π-π stacking interaction. In the simulated all-around-gated FET devices, (12,0) C₃N/(6,0) C₃B dwHNT with 2 repeated wrapping units possesses the optimal performance, including rectifying ratio and subthreshold swing (SS), by enhancing the A-D asymmetry. Our work suggests that coaxial wrapping is a method superior to vertical stacking in constructing A-D HNTs for high-performance electronic and optoelectronic devices based on 1D materials.