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BaAs3: a narrow gap 2D semiconductor with vacancy-induced semiconductor–metal transition from first principles

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Abstract

Searching for novel two-dimensional (2D) materials is highly desired in the field of nanoelectronics. We here predict a new 2D crystal barium triarsenide (BaAs3) with a series of encouraging functionalities within density functional theory. Being kinetically and thermally stable, the monolayer and bilayer forms of BaAs3 possess narrow indirect band gaps of 0.74 eV and 0.34 eV, respectively, with high hole mobilities on the order of ~ 103 cm2 V−1 s−1. The electronic properties of 2D BaAs3 can be manipulated by controlling the layer thickness. The favorable cleavage energy reveals that layered BaAs3 can be produced as a freestanding 2D material. Furthermore, by introducing vacancy defects monolayer BaAs3 can be transformed from a semiconductor to a metal. Two-dimensional BaAs3 may find promising applications in nanoelectronic devices, such as memristors.

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Acknowledgements

This work was supported by the National Natural Science Foundation of China under Grant No. 11704134 and the Fundamental Research Funds of Wuhan City under Grant No. 2017010201010106. K.-H. Xue received support from China Scholarship Council (No. 201806165012). The authors also acknowledge support from Hubei Engineering Research Center on Microelectronics.

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  1. The authors Ping Tang and Jun-Hui Yuan have contributed equally to this work.

Authors and Affiliations

  1. Wuhan National Laboratory for Optoelectronics, School of Optical and Electronic Information, Huazhong University of Science and Technology, Wuhan, 430074, China

    Ping Tang, Jun-Hui Yuan, Ya-Qian Song, Ming Xu, Kan-Hao Xue & Xiang-Shui Miao

  2. Univ. Grenoble Alpes, Univ. Savoie Mont Blanc, CNRS, Grenoble INP, IMEP-LAHC, 38000, Grenoble, France

    Kan-Hao Xue

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  1. Ping Tang
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Tang, P., Yuan, JH., Song, YQ. et al. BaAs3: a narrow gap 2D semiconductor with vacancy-induced semiconductor–metal transition from first principles. J Mater Sci 54, 12676–12687 (2019). https://doi.org/10.1007/s10853-019-03796-y

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