Two-dimensional zigzag-shaped CdC monolayer with a desirable bandgap and high carrier mobility

• Published in: Journal of materials chemistry. C, Materials for optical and electronic devices Materials for optical and electronic devices, 2018-08, Vol.6 (34), p.9175-918
• Main Authors: Meng, L. B, Ni, S, Zhang, Y. J, Li, B, Zhou, X. W, Wu, W. D
• Format: Article
• ISSN: 2050-7526; 2050-7534
• DOI: 10.1039/c8tc03119c

Through purposive atomic transmutation and extensive density functional calculations, we design and predict a novel zigzag-shaped Cd 2 C monolayer exhibiting distinguished structure and properties. The zigzag-shape structure, buckled with two adjacent rows of atoms shifted oppositely with respect to the plane, is formed by tetracoordinate carbon and bicoordinate cadmium. The unique structure topology and resulting electronic hybridizations render the Cd 2 C monolayer with robust stability and distinctive electronic properties: it is a natural 2D semiconductor with high and anisotropic acoustic-phonon-limited carrier mobilities (∼10 3 -10 5 cm 2 V −1 s −1 ); its fundamental bandgap is moderate ∼1.7 eV and meanwhile, it can be flexibly tuned in a large range of more than 1 eV by external strains. Additionally, as the lowest-energy structure of 2D space, the monolayer exhibits excellent thermal and kinetic stabilities. These outstanding properties indicate that the Cd 2 C monolayer is a promising nanomaterial for future electronic applications. A unique zigzag-shaped Cd 2 C nanosheet as a natural 2D semiconductor exhibits robust stability, high carrier mobility, and modest and tunable bandgap.