Structural Transition in Layered As${}_{\text{1-x}}$P${}_{\text{x}}$ 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 grey arsenic. We use \textit{ab initio} density functional theory to optimize the geometry, determine the electronic structure, and identify the most stable allotropes as a function of composition. Since pure black phosphorus and pure grey 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.

6 pages, 4 figures

References in corpus (4)

• Electric Field Effect in Atomically Thin Carbon Films
• Semiconducting layered blue phosphorus: A computational study
• Arsenene: Two-dimensional buckled and puckered honeycomb arsenic systems
• Manifestation of unexpected semiconducting properties in few-layer orthorhombic arsenene

Cited by in corpus (6)

• Robust Ferroelectricity in Monolayer Group-IV Monochalcogenides
• Carbon Phosphide Monolayer with Superior Carrier Mobility
• Two-Dimensional Photogalvanic Spin-Battery
• Four allotropes of semiconducting layered Arsenic which switch into a topological insulator via an electric field: A computational study
• Strain-induced Weyl and Dirac states and direct-indirect gap transitions in group-V materials
• Resonant plasmonic detection of terahertz radiation in field-effect transistors with the graphene channel and the black-As${}_x$P${}_{1-x}$ gate layer