DFT study on the structural and electronic properties of Pt-doped boron nitride nanotubes
- Авторлар: Vessally E.1, Dehbandi B.2, Edjlali L.2
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Мекемелер:
- Laboratory of Theoretical Organic Chemistry, Department of Chemistry
- Department of Chemistry
- Шығарылым: Том 90, № 6 (2016)
- Беттер: 1217-1223
- Бөлім: 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
Дәйексөз келтіру
Аннотация
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).
Негізгі сөздер
Авторлар туралы
E. Vessally
Laboratory of Theoretical Organic Chemistry, Department of Chemistry
Email: l_edjlali@iaut.ac.ir
Иран, Tehran
B. Dehbandi
Department of Chemistry
Email: l_edjlali@iaut.ac.ir
Иран, Tehran
Ladan Edjlali
Department of Chemistry
Хат алмасуға жауапты Автор.
Email: l_edjlali@iaut.ac.ir
Иран, Tabriz