Carbon Phosphide Monolayer with Superior Carrier Mobility

Abstract

Two dimensional (2D) materials with a finite band gap and high carrier mobility are sought after materials from both fundamental and technological perspectives. In this paper, we present the results based on the particle swarm optimization method and density functional theory which predict three geometrically different phases of carbon phosphide (CP) monolayer consisted of sp2 hybridized C atoms and sp3 hybridized P atoms in hexagonal networks. Two of the phases, referred to as α-CP and \b{eta}-CP with puckered and buckled surfaces, respectively are semiconducting with highly anisotropic electronic and mechanical properties. More remarkably, they have lightest electrons and holes among the known 2D semiconductors, yielding superior carrier mobility. The γ-CP has a distorted hexagonal network and exhibits a semi-metallic behavior with Dirac cones. These theoretical findings suggest the binary CP monolayer to be yet unexplored 2D materials holding great promises for applications in high-performance electronics and optoelectronics.

References in corpus (16)

• Electric Field Effect in Atomically Thin Carbon Films
• The electronic properties of graphene
• Strain-Engineering Anisotropic Electrical Conductance of Phosphorene and Few-Layer Black Phosphorus
• Semiconducting layered blue phosphorus: A computational study
• Graphene Segregated on Ni surfaces and Transferred to Insulators
• Superior mechanical flexibility of phosphorene and few-layer black phosphorus
• Strain engineered direct-indirect band gap transition and its mechanism in 2D phosphorene
• Environmental instability of few-layer black phosphorus
• Arsenene: Two-dimensional buckled and puckered honeycomb arsenic systems
• Atomically thin group-V elemental films: theoretical investigations of antimonene allotropes
• Ab initio GW many-body effects in graphene
• Degradation of Phosphorene in Air: Understanding at Atomic Level
• Phosphorene Oxide: Stability and electronic properties of a novel 2D material
• Manifestation of unexpected semiconducting properties in few-layer orthorhombic arsenene
• Structural Transition in Layered As${}_{\text{1-x}}$P${}_{\text{x}}$ Compounds: A Computational Study
• Out-of-plane structural flexibility of phosphorene

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• Electronic properties of a $\pi$-conjugated Cairo pentagonal lattice: Direct band gap, ultrahigh carrier mobility and slant Dirac cones
• Point Defects in Two-Dimensional γ-Phosphorus Carbide
• Phonon dispersions and electronic structures of two-dimensional IV-V compounds
• Ab initio study of anisotropic mechanical and electronic properties of strained carbon-nitride nanosheet with interlayer bonding
• Phase diagram and superlattice structures of monolayer phosphorus carbide (P${}_x$C${}_{1-x}$)
• Mechanical Properties of Pristine and Defective Carbon-Phosphide Monolayers: A Density Functional Tight-Binding Study
• Carbon Monosulfide Nanostructures: Chains Arrays, Monolayers, and Thin Films
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