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

• DOI: 10.1007/s11664-016-4687-y
• Publication Date: 2016-06-08T17:41:33Z
• Authors: ShengQian Ma; Feng Li; ChunLing Jiang
• Keywords: 02 engineering and technology; 0210 nano-technology

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.