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DFT study on the controllable electronic and optical properties of GaSb/InAs heterostructure

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Abstract

By stacking layers with layers, heterojunction provides a new approach to improve the electronic and optical properties of two-dimensional materials. In this work, by means of density functional theory (DFT), the structural configurations, electronic and optical properties of two-dimensional GaSb/InAs vertical heterostructure (HTS) were systematically studied. The results show that the stability of ABII-stacking with the interlayer spacing of 2.5 Å (h2.5-ABII model) is better than other heterogeneous models, and charge transfer occurs between GaSb and InAs slabs. The band structure of GaSb/InAs HTS is sensitive to the changes of stacking configuration, interlayer spacing, and external strain, as well as electric field. Under in-plane strains, the band gap of GaSb/InAs HTS undergoes direct–indirect transition, which has not been observed under the conditions of electric field. Moreover, the ultraviolet absorption capacity of GaSb/InAs HTS was significantly enhanced compared with that of free-standing monolayers. Overall, the controllable electronic structure and optical properties illustrate that GaSb/InAs HTS can be a good candidate for optoelectronic devices.

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Acknowledgments

We sincerely thank for the Analysis and Testing Fund of Kunming University of Technology (No. 2018M20172130029) and the Key Project of Yunnan Science and Technology Planning (No. 2017FA027).

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Authors and Affiliations

  1. Department of Materials Science and Engineering, Kunming University of Science and Technology, Kunming, 650093, China

    Xiao Zhang, Minjie Yang & Xiaolong Zhou

  2. Key Laboratory of Advanced Materials of Yunnan Province/Key Laboratory of Advanced Materials in Rare & Precious and Nonferrous Metals, Ministry of Education, Kunming, 650093, China

    Xiao Zhang, Minjie Yang & Xiaolong Zhou

  3. Huahong Semiconductor (Wuxi) Co., Ltd., Wuxi, 214000, China

    Li Chen

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Zhang, X., Yang, M., Chen, L. et al. DFT study on the controllable electronic and optical properties of GaSb/InAs heterostructure. Journal of Materials Research 37, 479–489 (2022). https://doi.org/10.1557/s43578-021-00116-6

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