Ab initio prediction of SiC nanotubes with negative strain energy

Abstract

Single-layer SiC nanotubes (SiCNTs) are known to be metastable structures that is why only nanotubular fibers or polygrained nanotubes have been obtained experimentally. In this study, we report on how hydrogen helps to overcome the metastability of SiCNTs. Starting from SiC graphitic sheets, we analyzed the impact of either partial or full hydrogenation on the electronic properties and structural stability of SiCNTs. It is shown that, in general, hydrogenation widens the band gap of both SiC graphitic sheets and nanotubes and, irrespective of the difference in chirality and diameter, leads to the formation of energetically stable SiCNTs. © 2014 AIP Publishing LLC.