Carbon phosphide monolayers with superior carrier mobility

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 geo...

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Bibliographic Details
Published in:Nanoscale 2016-04, Vol.8 (16), p.8819-8825
Main Authors: Wang, Gaoxue, Pandey, Ravindra, Karna, Shashi P
Format: Article
Language:English
Subjects:
Atomic properties
Carbon
Carrier mobility
Electronics
Monolayers
Networks
Semiconductors
Two dimensional
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Summary: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 the carbon phosphide (CP) monolayer consisting of sp 2 hybridized C atoms and sp 3 hybridized P atoms in hexagonal networks. Two of the phases, referred to as -CP and -CP with puckered or buckled surfaces are semiconducting with highly anisotropic electronic and mechanical properties. More remarkably, they have the lightest electrons and holes among the known 2D semiconductors, yielding superior carrier mobility. The -CP has a distorted hexagonal network and exhibits a semi-metallic behavior with Dirac cones. These theoretical findings suggest that the binary CP monolayer is a yet unexplored 2D material holding great promise for applications in high-performance electronics and optoelectronics. Stable carbon phosphide monolayers are predicted to have strong anisotropic electronic properties and higher carrier mobilities.
ISSN:2040-3364
2040-3372
DOI:10.1039/c6nr00498a