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Band gap reduction in van der Waals layered 2D materials via de-charge transfer mechanism

Abstract

A thickness dependent band gap is commonly found in layerd two-dimensional (2D) materials. Here, using C3N bilayer as a prototypical model, we systematically investigate the evolution of band gap from single layer to bilayer using first principles calculation and tight binding modeling. We show that in addition to the widely known effect of interlayer hopping, de-charge transfer also plays an important role in tuning the band gap. The de-charge transfer is defined in reference to the charge states of atoms in the single layer without stacking, which shifts the energy level and modifies the band gap. Together with the band edge splitting induced by the interlayer hopping, the energy level shifting caused by the de-charge transfer determines the size of band gap in bilayer C3N. Our finding, applicable to other 2D semiconductors, provides an alternative approach to realizing band gap engineering in 2D materials.

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Publication details

The article was received on 08 Jun 2018, accepted on 07 Aug 2018 and first published on 07 Aug 2018


Article type: Paper
DOI: 10.1039/C8NR04660C
Citation: Nanoscale, 2018, Accepted Manuscript
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    Band gap reduction in van der Waals layered 2D materials via de-charge transfer mechanism

    C. Zhang, H. Huang, X. Ni, Y. Zhou, L. Kang, W. Jiang, H. Chen, J. Zhong and F. Liu, Nanoscale, 2018, Accepted Manuscript , DOI: 10.1039/C8NR04660C

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