title: Structural Transition in Layered As(1-x)P(x) Compounds: A Computational Study.
abstract: As a way to further improve the electronic properties of group V layered semiconductors, we propose to form in-layer 2D heterostructures of black phosphorus and gray arsenic. We use ab initio density functional theory to optimize the geometry, determine the electronic structure, and identify the most stable allotropes as a function of composition. Because pure black phosphorus and pure gray arsenic monolayers differ in their equilibrium structure, we predict a structural transition and a change in frontier states, including a change from a direct-gap to an indirect-gap semiconductor, with changing composition.
authors: Physics and Astronomy Department, Michigan State University , East Lansing, Michigan 48824, United States.
authors: Zhen
authors: Z
authors: Zhu
authors: Physics and Astronomy Department, Michigan State University , East Lansing, Michigan 48824, United States.
authors: Jie
authors: J
authors: Guan
authors: Physics and Astronomy Department, Michigan State University , East Lansing, Michigan 48824, United States.
authors: David
authors: D
authors: Tománek
keywords: ab initio; arsenene; compound; electronic band structure; phosphorene; structural phase transition