First principles investigation of nitrogenated holey graphene
| Autor: | Li-Bin Shi, Hai-Kuan Dong, Cui-Yan Xu |
|---|---|
| Rok vydání: | 2018 |
| Předmět: |
010302 applied physics
Condensed Matter - Materials Science Materials science Field (physics) Band gap Graphene Stacking Materials Science (cond-mat.mtrl-sci) FOS: Physical sciences chemistry.chemical_element 02 engineering and technology 021001 nanoscience & nanotechnology Condensed Matter Physics 01 natural sciences Nitrogen Atomic and Molecular Physics and Optics Electronic Optical and Magnetic Materials law.invention chemistry Chemical physics law Vacancy defect 0103 physical sciences 0210 nano-technology Carbon |
| Zdroj: | Physica E: Low-dimensional Systems and Nanostructures. 98:135-139 |
| ISSN: | 1386-9477 |
| DOI: | 10.1016/j.physe.2017.12.032 |
| Popis: | Nitrogenated holey graphene (NHG) has attracted much attention because of its semiconducting properties. However, the stacking orders and defect properties have not been investigated. In this letter, the structural and stacking properties of NHG are first investigated. We obtain the most stable stacking structure. Then, the band structures for bulk and multilayer NHG are studied. Impact of the strain on the band gaps and bond characteristics is discuss. In addition, we investigate formation mechanism of native defects of carbon vacancy (VC), carbon interstitial (Ci), nitrogen vacancy (VN), and nitrogen interstitial (Ni) in bulk NHG. Formation energies and transition levels of these native defects are assessed. Comment: 5 pages, 7 figures |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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