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Electric-field-induced widely tunable direct and indirect band gaps in hBN/MoS2 van der Waals heterostructures

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Abstract

First-principles calculations demonstrate that widely tunable direct and indirect band gaps can both be obtained in hBN/MoS2 vertical heterostructures, under a finite vertical electric field (E-field). In hBN/MoS2 bi- and multi-heterostructures, the interactions between the two individuals produce a very special γ-band. Then, an enhancing forward E-field shifts this γ-band down and makes its lowest point become the conduction band minimum (CBM) of the hBN/MoS2 bilayer at 0.47 V Å−1, leading to a continuously tunable direct band gap. In contrast, an enhancing backward E-field shifts the valence band maximum (VBM) of the hBN up and makes it become the VBM of the hBN/MoS2 bilayer at −0.07 V Å−1, resulting in a highly tunable indirect band gap. Moreover, the magnitude of the two critical E-fields is obviously reduced when increasing the layer number of hBN flakes, offering multiple choices to devise band-gap tunable MoS2-based devices under only a weak E-field, which may be a significant breakthrough in MoS2-based field-effect transistors and photodetectors.

Graphical abstract: Electric-field-induced widely tunable direct and indirect band gaps in hBN/MoS2 van der Waals heterostructures

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Publication details

The article was received on 05 Feb 2017, accepted on 21 Mar 2017 and first published on 22 Mar 2017


Article type: Paper
DOI: 10.1039/C7TC00562H
Citation: J. Mater. Chem. C, 2017, Advance Article
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    Electric-field-induced widely tunable direct and indirect band gaps in hBN/MoS2 van der Waals heterostructures

    Q. Li, L. Xu, K. Luo, X. Li, W. Huang, L. Wang and Y. Yu, J. Mater. Chem. C, 2017, Advance Article , DOI: 10.1039/C7TC00562H

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