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A new two-dimensional TeSe2 semiconductor: indirect to direct band-gap transitions

新型二维半导体TeSe2: 间接带隙到直接带隙的转变

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Abstract

A novel two-dimensional (2D) TeSe2 structure with high stability is predicted based on the first-principles calculations. As a semiconductor, the results disclose that the monolayer TeSe2 has a wide-band gap of 2.392 eV. Interestingly, the indirect-band structure of the monolayer TeSe2 transforms into a direct-band structure under the wide biaxial strain (0.02–0.12). The lower hole effective mass than monolayer black phosphorus portends a high carrier mobility in TeSe2 sheet. The optical properties and phonon modes of the few-layered TeSe2 were characterized. The few-layer TeSe2 shows a strong optical anisotropy. Specially, the calculated results demonstrate that the multilayer TeSe2 has a wide range of absorption wavelength. Our result reveals that TeSe2 as a novel 2D crystal possesses great potential applications in nanoscale devices, such as high-speed ultrathin transistors, nanomechanics sensors, acousto-optic deflectors working in the UV-vis red region and optoelectronic devices.

摘要

本文基于第一性原理计算预测了一种新颖的二维稳定结构TeSe2, 结果显示单层TeSe2是一种半导体材料, 其带隙值为2.392 eV. 有趣的是单层TeSe2的间接能带在宽范围的双向负应变(0.02~0.12)作用下转变为直接能带. 比单层黑磷烯更小的有效空穴电子质量预示了TeSe2具有更高的载流子迁移速率. 此外, 对不同厚度TeSe2的声子模及光学性质也进行了计算, 结果显示不同厚度的TeSe2具有较强的光学各向异性, 尤其是多层TeSe2具有更宽的吸收波长. 这些结果表明, TeSe2作为一种新颖的二维结构在纳米器件领域具有巨大的应用潜力, 如高速超薄晶体管, 纳米力学传感器, 紫外–可见红光区声光偏振器及光电子器件等.

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Acknowledgements

This work was supported by the National Natural Science Foundation of China (21376199, 51002128 and 51401176) and the Scientific Research Foundation of Hunan Provincial Education Department (17A205 and 15B235). The authors thank Zhang W, Tang XQ and Jiang Y for the general discussion.

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Authors and Affiliations

  1. Institute of Rheological Mechanics, Xiangtan University, Xiangtan, 411105, China

    Bozhao Wu  (吴伯朝), Jiuren Yin  (尹久仁), Yanhuai Ding  (丁燕怀) & Ping Zhang  (张平)

  2. College of Civil Engineering & Mechanics, Xiangtan University, Xiangtan, 411105, China

    Bozhao Wu  (吴伯朝), Jiuren Yin  (尹久仁), Yanhuai Ding  (丁燕怀) & Ping Zhang  (张平)

Authors
  1. Bozhao Wu  (吴伯朝)
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  2. Jiuren Yin  (尹久仁)
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  3. Yanhuai Ding  (丁燕怀)
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  4. Ping Zhang  (张平)
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Corresponding authors

Correspondence to Jiuren Yin  (尹久仁) or Yanhuai Ding  (丁燕怀).

Additional information

Author contributions Wu B performed the calculations and wrote the paper. Ding Y and Yin J analyzed the results and revised the paper. Zhang P supervised the project and analyzed the results. The final version of the manuscript was approved by all authors.

Conflict of interset The authors declare they have no conflict of interest.

Supplementary information Supporting data are available in the online version of the paper.

Bozhao Wu is now a Master candidate at the College of Civil Engineering & Mechanics, Xiangtan University. He received his Bachelor’s degree from Xiamen University of Technology in 2015. His research focuses on 2D nanomaterials.

Jiuren Yin received his PhD degree in 2008 from Xiangtan University. Now he is a professor at the College of Civil Engineering & Mechanics, Xiangtan University. His research interests focus on computational materials science and physics, especially low-dimensional nanostructures.

Yanhuai Ding received his PhD degree in 2011 from Xiangtan University. Now he is a professor at the College of Civil Engineering & Mechanics, Xiangtan University. His current research focuses on the synthesis and characterization of nanomaterials.

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Wu, B., Yin, J., Ding, Y. et al. A new two-dimensional TeSe2 semiconductor: indirect to direct band-gap transitions. Sci. China Mater. 60, 747–754 (2017). https://doi.org/10.1007/s40843-017-9076-5

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