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

Since efficient synthesis of C 2 N 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 Si 2 N-h2D nanoribbons and nanotubes under elastic strain has been deeply researched using density functional theory calculations. The results indicate that the bandgap of Si 2 N-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 Si 2 N-h2D nanoribbons and nanotubes varies with their width. Therefore, it is predicted that Si 2 N-h2D nanoribbons and nanotubes have great potential for application in nanoscale strain sensors and optoelectronics.