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Open AccessArticle

Tunable Electronic Properties of Type-II SiS2/WSe2 Hetero-Bilayers

1
College of Science, University of Shanghai for Science and Technology, Shanghai 200093, China
2
School of Physics, Northeast Normal University, Changchun 130024, China
*
Author to whom correspondence should be addressed.
These authors contributed equally to this work.
Nanomaterials 2020, 10(10), 2037; https://doi.org/10.3390/nano10102037
Received: 25 September 2020 / Revised: 12 October 2020 / Accepted: 13 October 2020 / Published: 15 October 2020
(This article belongs to the Special Issue 2D Materials and Their Heterostructures and Superlattices)
First-principle calculations based on the density functional theory (DFT) are implemented to study the structural and electronic properties of the SiS2/WSe2 hetero-bilayers. It is found that the AB-2 stacking model is most stable among all the six SiS2/WSe2 heterostructures considered in this work. The AB-2 stacking SiS2/WSe2 hetero-bilayer possesses a type-II band alignment with a narrow indirect band gap (0.154 eV and 0.738 eV obtained by GGA-PBE and HSE06, respectively), which can effectively separate the photogenerated electron–hole pairs and prevent the recombination of the electron–hole pairs. Our results revealed that the band gap can be tuned effectively within the range of elastic deformation (biaxial strain range from −7% to 7%) while maintaining the type-II band alignment. Furthermore, due to the effective regulation of interlayer charge transfer, the band gap along with the band offset of the SiS2/WSe2 heterostructure can also be modulated effectively by applying a vertical external electric field. Our results offer interesting alternatives for the engineering of two-dimensional material-based optoelectronic nanodevices. View Full-Text
Keywords: first principle; hetero-bilayer; type-II band alignment; tunable band gap first principle; hetero-bilayer; type-II band alignment; tunable band gap
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MDPI and ACS Style

Guan, Y.; Li, X.; Niu, R.; Zhang, N.; Hu, T.; Zhang, L. Tunable Electronic Properties of Type-II SiS2/WSe2 Hetero-Bilayers. Nanomaterials 2020, 10, 2037.

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