Origin of the p-Type Character of AuCl3 Functionalized Carbon Nanotubes
| Autor: | Altynbek Murat, Chengjun Jin, Udo Schwingenschlögl, Ivan Rungger, Stefano Sanvito |
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| Rok vydání: | 2014 |
| Předmět: |
Materials science
Nanotechnology Carbon nanotube Surfaces Coatings and Films Electronic Optical and Magnetic Materials law.invention General Energy Character (mathematics) Adsorption law Chemical physics Chemical functionalization Molecule Density functional theory P type doping Physical and Theoretical Chemistry |
| Zdroj: | The Journal of Physical Chemistry C. 118:3319-3323 |
| ISSN: | 1932-7455 1932-7447 |
| DOI: | 10.1021/jp4100153 |
| Popis: | The microscopic origin of the p-type character of AuCl3 functionalized carbon nanotubes (CNTs) is investigated using first-principles self-interaction corrected density functional theory (DFT). Recent DFT calculations suggest that the p-type character of AuCl3 functionalized CNTs is due to the Cl atoms adsorbed on the CNTs. We test this hypothesis and show that adsorbed Cl atoms only lead to a p-type character for very specific concentrations and arrangements of the Cl atoms, which furthermore are not the lowest energy configurations. We therefore investigate alternative mechanisms and conclude that the p-type character is due to the adsorption of AuCl4 molecules. The unraveling of the exact nature of the p-doping adsorbates is a key step for further development of AuCl3 functionalized CNTs in water sensor applications. |
| Databáze: | OpenAIRE |
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