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Structural and electronic properties of atomically thin germanium selenide polymorphs

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Abstract

Using comprehensive density functional theory calculations, we systematically investigate the structure, stability, and electronic properties of five polymorphs of GeSe monolayer, and highlight the differences in their structural and electronic properties. Our calculations show that the five free-standing polymorphs of GeSe are stable semiconductors. β-GeSe, γ-GeSe, δ-GeSe, and ε-GeSe are indirect gap semiconductors, whereas α-GeSe is a direct gap semiconductor. We calculated Raman spectra and scanning tunneling microscopy images for the five polymorphs. Our results show that the β-GeSe monolaye r is a candidate for water splitting.

中文摘要

本文利用密度泛函理论, 系统研究了五种单层GeSe晶型的结构、稳定性和电子结构特性, 并着重分析了其结构和电子性质差异. 研究结果表明, 五种单层GeSe晶型均表现出稳定的半导体特性. 不同的是β-GeSe、γ-GeSe、δ-GeSe和ε-GeSe晶型结构是间接带隙半导体材料, 而α-GeSe是直接带隙半导体. 计算进一步提供了五种晶型结构的拉曼光谱和扫描隧道显微镜图像. 带边排布分析表明β-GeSe单层材料适用于光催化分解水.

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Authors and Affiliations

  1. Institute of Optoelectronics & Nanomaterials, Herbert Gleiter Institute of Nanoscience, College of Materials Science and Engineering, Nanjing University of Science and Technology, Nanjing, 210094, China

    Shengli Zhang, Bo Cai, Meiqiu Xie, Lihua Qu, Yousheng Zou & Haibo Zeng

  2. State Key Laboratory of Organic-Inorganic Composites, Beijing University of Chemical Technology, Beijing, 100029, China

    Shangguo Liu & Shiping Huang

  3. Beijing Computational Science Research Center, Beijing, 100094, China

    Ziyu Hu

  4. PTIMUS, Centre for OptoElectronics and Biophotonics, School of Electrical and Electronic Engineering, Nanyang Technological University, Singapore, 639798, Singapore

    Xuechao Yu

Authors
  1. Shengli Zhang
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  2. Shangguo Liu
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  3. Shiping Huang
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  4. Bo Cai
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  5. Meiqiu Xie
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  6. Lihua Qu
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  7. Yousheng Zou
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  8. Ziyu Hu
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  9. Xuechao Yu
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  10. Haibo Zeng
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Corresponding authors

Correspondence to Ziyu Hu or Haibo Zeng.

Additional information

Shengli Zhang received his PhD degree from Beijing University of Chemical Technology in 2013. He then joined the Institute of Optoelectronics & Nanomaterials, Nanjing University of Science and Technology. His research interests are focused on electronic or optoelectronic devices and applications based on atomic layer thick 2D materials.

Ziyu Hu obtained his BSc degree and PhD degree from Beijing University of Chemical Technology. Then he worked as a postdoctoral fellow at Beijing Computational Science Research Center. He currently works at Algorithms Division of Beijing Computational Science Research Center, China. His research concerns designing solar energy materials for photoelectrocatalysis and topological property.

Haibo Zeng received his PhD degree from the Institute of Solid State Physics, Chinese Academy of Sciences in 2006. He later worked with Prof. Claus Klingshirn in 2007 at the University of Karlsruhe, Germany. In 2008, he joined Prof. Yoshio Bando’s group at the National Institute for Materials Science (NIMS), Japan, under the support of Japan Society for the Promotion of Science (JSPS). In 2011, he returned to Nanjing University of Aeronautics and Astronautics as a full professor of materials science, and then moved to Nanjing University of Science and Technology in 2013 as a distinguished professor and director of the Institute of Optoelectronics & Nanomaterials. His current research interest is low-dimensional semiconductor optoelectronics, including 2D materials (calculation and experiment) and QDs (synthesis, optics, photodetectors and LEDs). So far, he has published over 150 peer-review papers with citation more than 6,000 times.

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Zhang, S., Liu, S., Huang, S. et al. Structural and electronic properties of atomically thin germanium selenide polymorphs. Sci. China Mater. 58, 929–935 (2015). https://doi.org/10.1007/s40843-015-0107-5

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  • DOI: https://doi.org/10.1007/s40843-015-0107-5

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