Structural and electronic properties of atomically thin germanium selenide polymorphs

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• 作者：Shengli Zhang ; Shangguo Liu ; Shiping Huang ; Bo Cai ; Meiqiu Xie…
• 刊名：Science China Materials
• 出版年：2015
• 出版时间：December 2015
• 年：2015
• 卷：58
• 期：12
• 页码：929-935
• 全文大小：1,264 KB
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• 作者单位：Shengli Zhang (1)
  Shangguo Liu (2)
  Shiping Huang (2)
  Bo Cai (1)
  Meiqiu Xie (1)
  Lihua Qu (1)
  Yousheng Zou (1)
  Ziyu Hu (3)
  Xuechao Yu (4)
  Haibo Zeng (1)
  
  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
  2. State Key Laboratory of Organic-Inorganic Composites, Beijing University of Chemical Technology, Beijing, 100029, China
  3. Beijing Computational Science Research Center, Beijing, 100094, China
  4. PTIMUS, Centre for OptoElectronics and Biophotonics, School of Electrical and Electronic Engineering, Nanyang Technological University, Singapore, 639798, Singapore
  
• 刊物类别：Materials Science, general; Chemistry/Food Science, general;
• 刊物主题：Materials Science, general; Chemistry/Food Science, general;
• 出版者：Science China Press
• ISSN：2199-4501

文摘

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.