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Open AccessArticle

The Electronic and Optical Properties of InSe-GeTe Heterobilayer via Applying Biaxial Strain

1
School of Science, Jiangnan University, Wuxi 214122, China
2
Nanjing Zike Optoelectronic Co., Ltd, Nanjing 211112, China
3
Institute of Next Generation Semiconductor Materials, Southeast University, Suzhou 215123, China
*
Author to whom correspondence should be addressed.
Nanomaterials 2019, 9(12), 1705; https://doi.org/10.3390/nano9121705
Received: 6 November 2019 / Revised: 25 November 2019 / Accepted: 26 November 2019 / Published: 28 November 2019
(This article belongs to the Special Issue 2D Materials and Their Heterostructures and Superlattices)
A comprehensive insight into the electronic and optical properties of small-lattice-mismatched InSe-GeTe heterobilayer (HBL) is performed based on the density functional theory (DFT) with van der Waals corrections from first-principles perspective. The optimization of most stable geometric stacking mode for the InSe-GeTe HBL is demonstrated. In addition, it is found that the InSe-GeTe HBL forms a type-II heterostructure of staggered-gap band alignment, resulting in an indirect band gap of 0.78 eV, which could be employed as a separator for electron-hole pairs. Moreover, the influence of biaxial strain on the electronic and optical properties of the InSe-GeTe HBL are systematically explored by calculating the band structures, density of states (PDOS), electron density differences, and optical absorption spectra of InSe-GeTe HBL under compressive and tensile biaxial strains. The results indicate that the electronic structures and optical performance of InSe-GeTe HBL could be modulated by changing the biaxial strain conveniently. Our findings provide new opportunities for the novel InSe-GeTe HBL to be applied in the electronic and optoelectronic fields.
Keywords: InSe-GeTe heterobilayer; electronic structure; biaxial strain; absorption InSe-GeTe heterobilayer; electronic structure; biaxial strain; absorption
MDPI and ACS Style

Yang, G.; Sun, R.; Gu, Y.; Xie, F.; Ding, Y.; Zhang, X.; Wang, Y.; Hua, B.; Ni, X.; Fan, Q.; Gu, X. The Electronic and Optical Properties of InSe-GeTe Heterobilayer via Applying Biaxial Strain. Nanomaterials 2019, 9, 1705.

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