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A first-principles study of the electrically tunable band gap in few-layer penta-graphene

Abstract

The structural and electronic properties of bilayer (AA- and AB-stacked) and tri-layer (AAA-, ABA- and AAB-stacked) penta-graphene (PG) have been investigated in the framework of density functional theory. The present results demonstrate that the ground state energy in the AB stacking is lower than that in the AA stacking, whereas the ABA stacking is found to be most energetically favorable, followed by AAB and AAA stackings. All considered model configurations are found to be semiconducting, independent of stacking sequence. In the presence of a perpendicular electric field, their energy gap can be significantly reduced and completely closed at specific critical electric field strength, demonstrating a Stark effect. These findings exhibit that few-layer PG will have tremendous opportunities to be applied in nanoscale electronic and optoelectronic devices owing to its tunable band gaps.

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Publication details

The article was accepted on 09 Jun 2018 and first published on 12 Jun 2018


Article type: Paper
DOI: 10.1039/C8CP02624F
Citation: Phys. Chem. Chem. Phys., 2018, Accepted Manuscript
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    A first-principles study of the electrically tunable band gap in few-layer penta-graphene

    J. Wang, Z. Y. Wang, R. Zhang, Y. Zheng, L. Chen, S. Wang, C. Tsoo, H. Huang and W. Su, Phys. Chem. Chem. Phys., 2018, Accepted Manuscript , DOI: 10.1039/C8CP02624F

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