DFT study on the structural and electronic properties of Pt-doped boron nitride nanotubes
- Autores: Vessally E.1, Dehbandi B.2, Edjlali L.2
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Afiliações:
- Laboratory of Theoretical Organic Chemistry, Department of Chemistry
- Department of Chemistry
- Edição: Volume 90, Nº 6 (2016)
- Páginas: 1217-1223
- Seção: Physical Chemistry of Nanoclusters and Nanomaterials
- URL: https://journals.rcsi.science/0036-0244/article/view/168334
- DOI: https://doi.org/10.1134/S0036024416060297
- ID: 168334
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Resumo
First-principles calculations based on density functional theory were carried out to investigate the structural and electronic properties of Pt substitution-doped boron nitride (BN) nanotubes. The electronic and structural properties were studied for substituted Pt in the boron and the nitrogen sites of the (BN) nanotube. The band gap significantly diminishes to 2.095 eV for Pt doping at the B site while the band gap diminishes to 2.231 eV for Pt doping at the N site. The band density increases in both the valence band and the conduction band after doping. The effects of the hardness and softness group 17 (halogen elements) were calculated by density functional theory (DFT).
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Sobre autores
E. Vessally
Laboratory of Theoretical Organic Chemistry, Department of Chemistry
Email: l_edjlali@iaut.ac.ir
Irã, Tehran
B. Dehbandi
Department of Chemistry
Email: l_edjlali@iaut.ac.ir
Irã, Tehran
Ladan Edjlali
Department of Chemistry
Autor responsável pela correspondência
Email: l_edjlali@iaut.ac.ir
Irã, Tabriz