Electronic and transport properties of 2D α-AsP/α-AsP van der Waals homojunction: A first principle study

Abstract Following the successful experimental synthesis of α-AsP materials, we design a 2D α-AsP/α-AsP homojunction and use first-principles calculation to study the structural stability, optoelectronic properties, and transport characteristics. The AB-stacked α-AsP/α-AsP is found stable, exhibiting a direct band gap of 1.038 eV. Under a 6% biaxial compressive strain, the electronic properties of α-AsP/α-AsP are transited from semiconductor to metallic. The introduction of an external electric field resulted in a reduced band gap and the emergence of metallic characteristics. Compared with that in monolayer structure, the light absorption in bilayer α-AsP is enhanced. Transport simulations based on a two-probe model reveal promising electron transport properties in the 2D α-AsP/α-AsP homojunction. These findings suggest that 2D α-AsP/α-AsP homojunction has potential application in nanoscale optoelectronic devices.