Stability, and optical and electronic properties of ultrathin h-BNC
| Autor: | Sérgio Azevedo, Mateus H. Köhler, Andressa C. Bevilacqua, Rogerio Jose Baierle |
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| Rok vydání: | 2017 |
| Předmět: |
Chemistry
business.industry Graphene Doping General Physics and Astronomy chemistry.chemical_element Nanotechnology 02 engineering and technology 010402 general chemistry 021001 nanoscience & nanotechnology Solar energy 01 natural sciences 0104 chemical sciences law.invention Semiconductor law Photocatalysis Density functional theory Physical and Theoretical Chemistry 0210 nano-technology business Carbon Spin-½ |
| Zdroj: | Physical Chemistry Chemical Physics. 19:5629-5636 |
| ISSN: | 1463-9084 1463-9076 |
| DOI: | 10.1039/c6cp08730b |
| Popis: | Spin polarized density functional theory has been used to study the stability, and electronic and optical properties when BN nanodomains are embedded in graphene and carbon patches are embedded in a single layer of h-BN forming h-BNC nanosystems. Our results show that graphene doped with BN nanodomains exhibits a non-zero gap, which depends on the nanodomain's shape and width. For h-BN with C domains we observe that we can tune the h-BN gap into the visible region, making the h-BNC a promising material for catalysis using solar energy. Furthermore, n-type and p-type semiconductors can be obtained by controlling the bond (C-N or C-B) in the border of the domain. These findings open the possibility to use h-BNC nanosheets for future applications in photocatalysis and optoelectronic devices. |
| Databáze: | OpenAIRE |
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