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 Mexican-hat dispersions and high carrier mobility of gama-SnX (X = O, S, Se, Te) single-layers: a first-principles investigation
Tác giả hoặc Nhóm tác giả: Vu V. Tuan, A. A. Lavrentyev, O. Y. Khyzhun, Nguyen T. T. Binh, Nguyen V. Hieu, A. I. Kartamyshevab and Nguyen N. Hieu
Nơi đăng: RSC Advances (SCI, Q1); Số: 24;Từ->đến trang: 29064-29073;Năm: 2022
Lĩnh vực: Tự nhiên; Loại: Bài báo khoa học; Thể loại: Quốc tế
TÓM TẮT
The shape of energy dispersions near the band-edges plays a decisive role in the transport properties, especially the carrier mobility, of semiconductors. In this work, we design and investigate the g phase of tin monoxide and monochalcogenides g-SnX (X = O, S, Se, and Te) through first-principles simulations. g-SnX is found to be dynamically stable with phonon dispersions containing only positive phonon frequencies. Due to the hexagonal atomic lattice, the mechanical properties of g-SnX single-layers are directionally isotropic and their elastic constants meet Born’s criterion for mechanical stability. Our calculation results indicate that all four single-layers of g-SnX are semiconductors with the Mexican-hat dispersions. The biaxial strain not only greatly changes the electronic structures of the g-SnX single-layers, but also can cause a phase transition from semiconductor to metal. Meanwhile, the effects of an electric field on the electron states of g-SnX single-layers are insignificant. g-SnX structures have high electron mobility and their electron mobility is highly directional isotropic along the two transport directions x and y. The findings not only initially introduce the g phase of group IV–VI compounds, but also serve as a premise for further studies on this material family with potential applications in the future, both theoretically and experimentally
ABSTRACT
The shape of energy dispersions near the band-edges plays a decisive role in the transport properties, especially the carrier mobility, of semiconductors. In this work, we design and investigate the g phase of tin monoxide and monochalcogenides gama-SnX (X = O, S, Se, and Te) through first-principles simulations. gama-SnX is found to be dynamically stable with phonon dispersions containing only positive phonon frequencies. Due to the hexagonal atomic lattice, the mechanical properties of gama-SnX single-layers are directionally isotropic and their elastic constants meet Born’s criterion for mechanical stability. Our calculation results indicate that all four single-layers of gama-SnX are semiconductors with the Mexican-hat dispersions. The biaxial strain not only greatly changes the electronic structures of the gama-SnX single-layers, but also can cause a phase transition from semiconductor to metal. Meanwhile, the effects of an electric field on the electron states of gama-SnX single-layers are insignificant. gama-SnX structures have high electron mobility and their electron mobility is highly directional isotropic along the two transport directions x and y. The findings not only initially introduce the g phase of group IV–VI compounds, but also serve as a premise for further studies on this material family with potential applications in the future, both theoretically and experimentally
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