Wide band gap carbon allotropes - Inspired by zeolite-nets
At a Glance
Section titled āAt a Glanceā| Metadata | Details |
|---|---|
| Publication Date | 2016-10-24 |
| Journal | Journal of Applied Physics |
| Authors | Zhi-Jing Wei, HuiāYan Zhao, Jing Wang, Ying Liu |
| Institutions | Hebei Normal University |
| Citations | 5 |
Abstract
Section titled āAbstractāBased on the topologies proposed for zeolites, six metastable semiconductor carbon allotropes with band gaps of 2.72-3.89 eV are predicted using ab initio density functional calculations. The hardnesses of these allotropes are about 90%-94% that of diamond, indicating that they may be superhard materials. We also present simulated X-ray diffraction spectra of these new carbon allotropes to provide a basis for possible experimental observations and synthesis. These new carbon structures with a range of band gaps and with hardnesses comparable to diamond could be potential targets for the synthesis of hard and transparent materials.