Electronic and Transport Properties of Bilayer Phosphorene Nanojunction: Effect of Paired Substitution Doping

Abstract

Electron transport in bilayer phosphorene is studied using the first-principles and nonequilibrium Green's function formalism. We have explored the interlayer properties of a vertically stacked bilayer structure with paired substitutional doping. The electron transport properties are calculated in bilayer phosphorene and compared with substitutional doping, which shows the tunable anisotropic nature of doped phosphorene in the I-V characteristics. Further, to understand the role played by dopants, the quantum transport properties of monolayer-bilayer monolayer (ML-BL-ML) nanojunction are studied with and without dopants. The interlayer direction-dependent current characteristics are discussed in different setups. This suggests that the dopants play a crucial role in the interlayer current and further provided rectifying behavior in the zigzag direction. Fano resonance is also observed as an effect that arises from the hydrogen-terminated edges interacting with the second layer. Our study demonstrates significant tuning of the electronic transport properties of the bilayer phosphorene implying its potential application in electronic devices.