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- W4298052166 abstract "We investigate tunable electric polarization and electronic structure of quasi-two-dimensional (quasi-2D) allotropes of selenium, which are formed from their constituent one-dimensional (1D) structures through an inter-chain interaction facilitated by the multi-valence nature of Se. Our em ab initio calculations reveal that different quasi-2D Se allotropes display different types of electric polarization, including ferroelectric (FE) polarization normal to the chain direction in alpha and delta allotropes, non-collinear ferrielectric (FiE) polarization along the chain axis in tau-Se, and anti-ferroelectric (AFE) polarization in eta-Se. The magnitude and direction of the polarization can be changed by a previously unexplored rotation of the constituent chains. In that case, an in-plane polarization direction may change to out-of-plane in alpha-Se and delta-Se, flip its direction, and even disappear in tau-Se. Also, the band gap may be reduced and changed from indirect to direct by rotating the constituent chains about their axes in these quasi-2D Se allotropes." @default.
- W4298052166 created "2022-10-01" @default.
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- W4298052166 date "2022-09-27" @default.
- W4298052166 modified "2023-10-18" @default.
- W4298052166 title "Unusual electric polarization behavior in elemental quasi-2D allotropes of selenium" @default.
- W4298052166 doi "https://doi.org/10.48550/arxiv.2209.13770" @default.
- W4298052166 hasPublicationYear "2022" @default.
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