The structural, electronic and optic properties in a series of M2XY (M = Ga, In; X,Y = S, Se, Te) Janus monolayer materials based on GW and the Bethe-Salpeter equation

Jianye Liu, Xiuxian Yang, Zhenhong Dai (), Yinchang Zhao and Sheng Meng
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Jianye Liu: Yantai University
Xiuxian Yang: Yantai University
Zhenhong Dai: Yantai University
Yinchang Zhao: Yantai University
Sheng Meng: Beijing National Laboratory for Condensed Matter Physics and Institute of Physics, Chinese Academy of Sciences

The European Physical Journal B: Condensed Matter and Complex Systems, 2020, vol. 93, issue 7, 1-7

Abstract: Abstract Utilizing first-principles calculations, we have investigated the structural, electronic, and optic properties of a series of two-dimensional (2D) stable direct band-gap semiconductors, which are M2XY (M = Ga, In; X,Y = S, Se, Te) in group-III-V with the Janus single layer structures. Meanwhile, the MX (M = Ga, In; X = S, Se, Te) of binary single layer structures, which are parent materials for Janus structures, have also been investigated. The electronic structures are calculated via GW0 self-consistency, and the results show that these Janus monolayer structures belong to the direct band-gap semiconductors with large band gap. In contrast to the indirect band-gap MX monolayers, it indicates that an indirect-direct band-gap transition can be realized by constructing Janus structures. Moreover, we systematically investigated the optic response properties of M2XY Janus single layers by solving the Bethe-Salpeter equation (BSE), and the exciton absorption peaks are observed in these monolayer structures. Our results show that these Janus structure materials should be potential candidates for optoelectronic nanodevices. Graphical abstract

Keywords: Mesoscopic; and; Nanoscale; Systems (search for similar items in EconPapers)
Date: 2020
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DOI: 10.1140/epjb/e2020-100408-0

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