Carbon Phosphide Monolayer with Superior Carrier Mobility

TL;DR

This study predicts three phases of carbon phosphide monolayer with high carrier mobility and diverse electronic properties, highlighting their potential for advanced electronic and optoelectronic applications.

Contribution

The paper introduces three novel phases of carbon phosphide monolayer with unique structures and superior electronic properties using computational methods.

Findings

{} Two semiconducting phases with high anisotropic properties.

{} Lightest electrons and holes among known 2D semiconductors.

{} One phase exhibits semi-metallic behavior with Dirac cones.

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 {\alpha}-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 {\gamma}-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.