Density Functional Theory Study of Bandgap Modulation of Si2N-h2D Crystal Nanoribbons and Nanotubes Under Elastic Strain

• DOI: 10.1007/s11664-016-5164-3
• Publication Date: 2016-12-01T16:24:57Z
• Authors: ShengQian Ma; Feng Li; JiGuo Geng
• Keywords: 01 natural sciences; 0104 chemical sciences

Since efficient synthesis of C2N holey two-dimensional (h2D) crystal has been possible, bandgap modulation through use of analogous nanoribbon and nanotube structures has attracted strong interest. In this study, bandgap modulation of Si2N-h2D nanoribbons and nanotubes under elastic strain has been deeply researched using density functional theory calculations. The results indicate that the bandgap of Si2N-h2D nanoribbons and nanotubes in zigzag and armchair configurations can be tuned in both directions, namely by stretching or compressing, in the range of ɛ = (d − d 0)/d 0 from −10% to 10%. It is also found that the bandgap of Si2N-h2D nanoribbons and nanotubes varies with their width. Therefore, it is predicted that Si2N-h2D nanoribbons and nanotubes have great potential for application in nanoscale strain sensors and optoelectronics.