Versatile single-layer sodium phosphidostannate(II): Strain-tunable electronic structure, excellent mechanical flexibility, and an ideal gap for photovoltaics

Jiao, Yalong, Ma, Fengxian, Gao, Guoping, Bell, John, Frauenheim, Thomas, & Du, Aijun (2015) Versatile single-layer sodium phosphidostannate(II): Strain-tunable electronic structure, excellent mechanical flexibility, and an ideal gap for photovoltaics. The Journal of Physical Chemistry Letters, 6, pp. 2682-2687.

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Density functional theory (DFT) calculations were performed to study the structural, mechanical, electrical, optical properties, and strain effects in single-layer sodium phosphidostannate(II) (NaSnP). We find the exfoliation of single-layer NaSnP from bulk form is highly feasible because the cleavage energy is comparable to graphite and MoS2. In addition, the breaking strain of the NaSnP monolayer is comparable to other widely studied 2D materials, indicating excellent mechanical flexibility of 2D NaSnP. Using the hybrid functional method, the calculated band gap of single-layer NaSnP is close to the ideal band gap of solar cell materials (1.5 eV), demonstrating great potential in future photovoltaic application. Furthermore, strain effect study shows that a moderate compression (2%) can trigger indirect-to-direct gap transition, which would enhance the ability of light absorption for the NaSnP monolayer. With sufficient compression (8%), the single-layer NaSnP can be tuned from semiconductor to metal, suggesting great applications in nanoelectronic devices based on strain engineering techniques.

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ID Code: 85134
Item Type: Journal Article
Refereed: Yes
Keywords: two-dimensional materials, density functional theory, mechanical exfoliation, optical properties, strain effects
DOI: 10.1021/acs.jpclett.5b01136
ISSN: 1948-7185
Divisions: Current > Schools > School of Chemistry, Physics & Mechanical Engineering
Current > QUT Faculties and Divisions > Science & Engineering Faculty
Copyright Owner: Copyright © 2015 American Chemical Society
Deposited On: 06 Jul 2015 05:18
Last Modified: 08 Sep 2016 01:39

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