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Novel two-dimensional semiconductor SnP3: high stability, tunable bandgaps and high carrier mobility explored by first-principles calculations

Abstract

We propose a novel two-dimensional crystal based on a layered metallic bulk SnP3 by first-principles calculations. The obtained low cleavage energy of SnP3 monolayer and bilayer imply the possibility of their exfoliation from layered bulk SnP3 experimentally. The SnP3 monolayer and bilayer are structurally stable with 0.72 eV and 1.02 eV indirect band gaps respectively at HSE06 functional level. Tunable bandgaps can be achieved by strain engineering. With a compressive strain of 4%, the valence band maximum of SnP3 bilayer varies from the high symmetry point K to point G , resulting in the transform from indirect to direct semiconductor. Analogy to phosphorene, remarkably high carrier mobilities are predicted for SnP3 monolayer, which is several times higher than that of GeP3 monolayer. The holes mobilities of SnP3 bilayer can reach as high as 10E4 cm2V-1s-1. Moreover, the excellent absorption coefficient in the range of solar spectrum were predicted. These results qualify SnP3 monolayer and bilayer as promising novel 2D materials for applications in microelectronics, optoelectronics and field-effect transistors.

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Publication details

The article was received on 17 Mar 2018, accepted on 15 May 2018 and first published on 17 May 2018


Article type: Paper
DOI: 10.1039/C8TA02494D
Citation: J. Mater. Chem. A, 2018, Accepted Manuscript
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    Novel two-dimensional semiconductor SnP3: high stability, tunable bandgaps and high carrier mobility explored by first-principles calculations

    S. Sun, F. Meng, H. Wang, H. Wang and Y. Ni, J. Mater. Chem. A, 2018, Accepted Manuscript , DOI: 10.1039/C8TA02494D

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