First-principles study on two-dimensional semiconductor GeSe and its heterostructure*

Based on first-principles calculations, we predicted that there is a direct band gap in two-dimensional (2D) GeSe under three layers^[1]. The stability and electronic structure of double-layer GeSe were studied through different stacking orders^[2]. The heterojunction composed of single-layer GeSe and graphene was proposed to form Schottky contact^[3]. Moreover, our calculated results showed that GeSe/SnSe 2D heterojunction has type-II band alignment and a direct band gap. Theoretical calculation showed that the photoelectric conversion efficiency of the 2D GeSe/SnSe heterojunction can reach 21.47%^[4]. We also found 2D GeSe has broad prospect in the enhancement of photoluminescence efficiency^[5], spin-electronics^[6], detecting of toxic gas molecules^[7] and hydrogen storage^[8].
References
[1] Hongquan Zhao and Yuliang Mao et al., Adv. Func. Mater. 28, 1704855 (2018)
[2] Yuliang Mao et al., Phys. Chem. Chem. Phys., 20, 6929 (2018)
[3] Yuliang Mao et al., Mater. Res. Express 6 036305 (2019)
[4] Yuliang Mao et al., J. Mater. Chem. A 7, 11265 (2019)
[5] Yuliang Mao et al., Scientific Reports 8, 17671 (2018)
[6] Yuliang Mao et al., Appl. Surf. Sci. 464, 236 (2019)
[7] Yuliang Mao et al., Chem. Phys. Lett. 706, 501 (2018)
[8] Yuliang Mao et al., Mater. Res. Express 6, 085538 (2019)