Strain-engineered atomic-layer movements and valence-band maximum shifts in a two-dimensional single quintuple film of Bi₂Te₃

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• 作者：Kun Zhao ; Yi Wang ; Chao Xin ; Yu Sui ; Xianjie Wang ; Yang Wang ; Zhiguo Liu and Bingsheng Li
• 刊名：physica status solidi (b)
• 出版年：2017
• 出版时间：February 2017
• 年：2017
• 卷：254
• 期：2
• 全文大小：1702K
• ISSN：1521-3951

文摘

Recently, a fabricated two-dimensional (2D) Bi₂Te₃ single quintuple layer (BiTe-1QL) has demonstrated great potential in the application of electronics. However, detailed research of the deformation effect on this material is still lacking. In this paper, the deformation effects on the crystal lattice and electronic band structure of BiTe-1QL were studied by first-principle methods. It was found that tensile and compressive deformations in the x- or y-direction on BiTe-1QL caused both the movements of Bi and Te1 atomic layers along the x-direction, which can be explained by minimizing the deformation-introduced symmetry breaking. The position of the valence-band maximum of BiTe-1QL experienced a shift among critical points near the band edge with the applied strain. Moreover, −8% deformation in the x-direction causes the BiTe-1QL be a direct-bandgap semiconductor. The theoretical investigations clarify the structural and electronic properties of quasi-2D BiTe-1QL, and pave the way for its potential application in electronics.