title: Two-Dimensional Phosphorus Carbide: Competition between sp(2) and sp(3) Bonding.
abstract: We propose previously unknown allotropes of phosphorus carbide (PC) in the stable shape of an atomically thin layer. Different stable geometries, which result from the competition between sp(2) bonding found in graphitic C and sp(3) bonding found in black P, may be mapped onto 2D tiling patterns that simplify categorizing of the structures. Depending on the category, we identify 2D-PC structures that can be metallic, semimetallic with an anisotropic Dirac cone, or direct-gap semiconductors with their gap tunable by in-layer strain.
authors.affiliation: Physics and Astronomy Department, Michigan State University , East Lansing, Michigan 48824, United States.
authors.forename: Jie
authors.initials: J
authors.lastname: Guan
authors.affiliation: Physics and Astronomy Department, Michigan State University , East Lansing, Michigan 48824, United States.
authors.forename: Dan
authors.initials: D
authors.lastname: Liu
authors.affiliation: Physics and Astronomy Department, Michigan State University , East Lansing, Michigan 48824, United States.|Materials Department, University of California , Santa Barbara, California 93106, United States.
authors.forename: Zhen
authors.initials: Z
authors.lastname: Zhu
authors.affiliation: Physics and Astronomy Department, Michigan State University , East Lansing, Michigan 48824, United States.
authors.forename: David
authors.initials: D
authors.lastname: Tománek
keywords: 2D material; Dirac cone; Phosphorus carbide; ab initio calculations; effective mass anisotropy; electronic structure