| Autor: |
Diem Thi-Xuan Dang, Nam Hoang Vu, Thu Thi-Hanh Vu, Nam Thoai, Yoshiyuki Kawazoe, Bach Thang Phan, Duc Nguyen-Manh |
| Jazyk: |
angličtina |
| Rok vydání: |
2023 |
| Předmět: |
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| Zdroj: |
Optical Materials: X, Vol 20, Iss , Pp 100267- (2023) |
| Druh dokumentu: |
article |
| ISSN: |
2590-1478 |
| DOI: |
10.1016/j.omx.2023.100267 |
| Popis: |
This study investigates the optical and electrical properties of Au/TiO2 nanoparticles with different sizes and defects by combining micro- and macro-scale simulations through density functional theory (DFT) and boundary element method (BEM), respectively. The O-vacancy in the sample enhances the bonding and the electron transfer at the Au/TiO2 perimeter zone, as indicated by the binding energy and charge density difference in DFT calculations, respectively. BEM simulation indicates a stronger electromagnetic field in the Au/TiO2 interface of the sample with O-vacancy. DFT calculations demonstrate that the optical absorption of Au/TiO2 in the ultraviolet range is well described by the absorption coefficient spectra, whereas the BEM results well describe the range of the surface plasmon resonance absorption of Au/TiO2 in the wavelength range of 480–550 nm through the absorption cross-section. This study demonstrates the combined role of DFT and BEM in studying the electrical and optical properties of the nanocrystal system. |
| Databáze: |
Directory of Open Access Journals |
| Externí odkaz: |
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