Asymmetric transport in boron intratube p-i-n junction via gas storage for diode applications

Abstract Boron nanotubes (BNTs) possess higher conductivities than carbon nanotubes (CNTs), making them potential candidates for nanoscale p-i-n diode applications. Herein, we designed a novel boron intratube p-i-n junction via gas storage, by using ab initio quantum transport simulations. NO and NH3 are the optimal oxide and hydride to inject holes and electrons into (5,5) buckled triangular BNT (BT-BNT), respectively. The device performance in (5,5) BT-BNT FET indicates that the gas storage can rationally change the majority carrier type and concentration, by which (5,5) BT-BNT-based p-i-n junction with large negative rectification can be constructed. We further investigated the dependence of asymmetric transport on the intrinsic region length in the formed p-i-n junction. It is found that the insertion of intrinsic region can act as a buffer layer to reduce the carrier concentration difference on p-type and n-type regions, thus weakening the transport asymmetry. A short intrinsic region with length of 6.22 A, i.e., n = 2, contributes to improve the rectifying ratio. Our results demonstrate the significance of gas storage combined with the intrinsic region in the formation of p-i-n junction for diode applications based on one-dimensional nanotubes.