First-principles study of stability, electronic structure and quantum capacitance of B-, N- and O-doped graphynes as supercapacitor electrodes
| Autor: | Pimo He, Wenxian Xu, Xiaojie Chen, Bin Song |
|---|---|
| Rok vydání: | 2020 |
| Předmět: |
Materials science
Graphene Doping Fermi level 02 engineering and technology Electronic structure 021001 nanoscience & nanotechnology Condensed Matter Physics 01 natural sciences law.invention Bond length Graphyne Crystallography Quantum capacitance symbols.namesake law 0103 physical sciences symbols General Materials Science Density functional theory 010306 general physics 0210 nano-technology |
| Zdroj: | Journal of physics. Condensed matter : an Institute of Physics journal. 32(21) |
| ISSN: | 1361-648X |
| Popis: | The structures, stability, electronic properties, and quantum capacitance (C q) of α-, β-, and γ-graphyne monatomic layer doped with B, N, and O atoms, respectively, were studied using density functional theory. Two different doping sites (i.e. D1 and D2) were considered. Upon replacement of C atoms in the three graphynes with B and N atoms, the structure of graphynes was minimally distorted. This change was mainly manifested as a negligible adjustment of bond length around the doped atoms and lattice constant. However, with O atom doping, the structural distortion of graphynes was obvious in the majority of cases. The doping of these atoms significantly improved the electronic state of the original graphyne near the Fermi level, thereby improving graphyne C q. Pristine graphynes with large pores and specific surface area exhibited better C q performance than that of pure graphene. C q of graphynes doped with B, N, and O showed significant advantage over that of doped graphene, especially that of α-, β-, and γ-graphyne with B doping at D1 and α-graphyne with O doping at D1. Interestingly, β-graphyne with O doping at D2 showed a considerably symmetrical C q. Thus, element-doped graphynes have great potential as electrode materials for supercapacitors. |
| Databáze: | OpenAIRE |
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