Band-Gap Modulation of GeCH₃ Nanoribbons Under Elastic Strain: A Density Functional Theory Study

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• 作者：ShengQian Ma ; Feng Li ; ChunLing Jiang
• 关键词：Band gap ; strain ; GeCH3 nanoribbons ; DFT
• 刊名：Journal of Electronic Materials
• 出版年：2016
• 出版时间：October 2016
• 年：2016
• 卷：45
• 期：10
• 页码：5412-5417
• 全文大小：1,829 KB
• 刊物类别：Chemistry and Materials Science
• 刊物主题：Chemistry
  Optical and Electronic Materials
  Characterization and Evaluation Materials
  Electronics, Microelectronics and Instrumentation
  Solid State Physics and Spectroscopy
  
• 出版者：Springer Boston
• ISSN：1543-186X
• 卷排序：45

文摘

Using the density functional theory method, we researched the band-gap modulation of GeCH₃ nanoribbons under uniaxial elastic strain. The results indicated that the band gap of GeCH₃ nanoribbons could be tuned along two directions, namely, stretching or compressing ribbons when ɛ was changed from −10% to 10% in 6-zigzag, 10-zigzag, 13-armchair, and 17-armchair nanoribbons, respectively. The band gap greatly changed with strain. In the case of tension, the amount of change in the band gap was bigger. But in the case of compression, the gradient was steeper. The band gap had a nearly linear relationship when ɛ ranges from 0% to 10%. We also investigated if the band gap is changed with widths. The results showed variation of the band gap did not rely on widths. Therefore, the GeCH₃ nanoribbons had the greatest potential application in strain sensors and optical electronics at the nanoscale.