Interfacial electrical properties and transport properties of monolayer black AsP alloy in contact with metal

Abstract

With strong structural stability, ultra-high carrier mobility and controllable direct band gap of semiconductors, the new two-dimensional (2D) monolayer black arsenic-phosphorus (ML b-AsP) alloy has recently attracted much attention in nanoelectronic devices. Through first-principles electronic structure calculations and quantum transport simulations, the interfacial electrical properties of the ML b-AsP/metal (Ag, Al, Au, Fe, Pd, Pt) contacts and transport properties of the integral field effect transistor (FET) configurations constructed with ML b-AsP alloy are investigated first and systematically. The results of electronic structure calculations show that the ML b-AsP alloy is strongly adsorbed to metal substrates and has undergone metallization, which leads to a weak Schottky contact at all the AsP/metal interfaces. Whereas quantum transport simulations show that, with the exception of Pt electrode FET configuration, there are small lateral transport barriers at the electrode/channel interfaces for the other five configurations. The calculations show that the FET configuration with Pt electrode provides better electrical transport performance. In addition, except for the Pd electrode configuration, other configurations exhibit an excellent negative differential conductance (NDC) effect, and some configurations exhibit significant rectifying behavior. These theoretical findings provide guidance, inspiration and insight for the design of future electronic devices based on the ML b-AsP alloy.