Computer simulation of edge-terminated carbon nanoribbons
| Autor: | Valeriy V. Savin, Yu. P. Svirko, Elena D. Obraztsova, A. V. Osadchy |
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| Rok vydání: | 2017 |
| Předmět: |
Electron density
Materials science Hydrogen Condensed matter physics Band gap Ab initio chemistry.chemical_element 02 engineering and technology Electron 021001 nanoscience & nanotechnology 01 natural sciences Electronic Optical and Magnetic Materials chemistry Quantum ESPRESSO 0103 physical sciences Physics::Chemical Physics 010306 general physics 0210 nano-technology Electronic band structure Graphene nanoribbons |
| Zdroj: | Bulletin of the Lebedev Physics Institute. 44:151-153 |
| ISSN: | 1934-838X 1068-3356 |
| DOI: | 10.3103/s1068335617050074 |
| Popis: | In this paper, we present the results of ab initio simulation of edge-terminated carbon nanoribbons (CNRs). The calculations were performed using the electron density functional theory with the expansion of electron wave functions in plane waves in the Quantum Espresso software package [1]. The effect of various edge termination types on the band structure of graphene nanoribbons is studied. The data obtained showed that hydrogen and fluorine termination has a very weak effect on the structure. Sulfur or bromine termination causes a semiconductor-to-metal transition. The cause of the change in the conductivity type is the appearance of the electron dispersion curve crossing the nanoribbon band gap. At the same time, the dispersion dependences of the ribbon edge-terminated with alternating chlorine and hydrogen atoms do not exhibit such a change, and the curve mentioned above is not observed. The causes of the observed effects are analyzed. |
| Databáze: | OpenAIRE |
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