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Issue 26, 2018
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A first-principles study of the electrically tunable band gap in few-layer penta-graphene

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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 AB stacking is lower than that in AA stacking, whereas ABA stacking is found to be the most energetically favorable, followed by AAB and AAA stackings. All considered model configurations are found to be semiconducting, independent of the stacking sequence. In the presence of a perpendicular electric field, their band gaps can be significantly reduced and completely closed at a specific critical electric field strength, demonstrating a Stark effect. These findings show that few-layer PG will have tremendous opportunities to be applied in nanoscale electronic and optoelectronic devices owing to its tunable band gap.

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

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Publication details

The article was received on 25 Apr 2018, accepted on 09 Jun 2018 and first published on 12 Jun 2018


Article type: Paper
DOI: 10.1039/C8CP02624F
Citation: Phys. Chem. Chem. Phys., 2018,20, 18110-18116
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    A first-principles study of the electrically tunable band gap in few-layer penta-graphene

    J. Wang, Z. Wang, R. J. Zhang, Y. X. Zheng, L. Y. Chen, S. Y. Wang, C. Tsoo, H. Huang and W. Su, Phys. Chem. Chem. Phys., 2018, 20, 18110
    DOI: 10.1039/C8CP02624F

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