Diem Thi-Xuan Dang , Nam Hoang Vu , Thu Thi-Hanh Vu , Nam Thoai , Yoshiyuki Kawazoe , Bach Thang Phan , Duc Nguyen-Manh
{"title":"Combined density functional theory and boundary element methods study on optical and electronic properties of interfacial Au/TiO2 defects","authors":"Diem Thi-Xuan Dang , Nam Hoang Vu , Thu Thi-Hanh Vu , Nam Thoai , Yoshiyuki Kawazoe , Bach Thang Phan , Duc Nguyen-Manh","doi":"10.1016/j.omx.2023.100267","DOIUrl":null,"url":null,"abstract":"<div><p>This study investigates the optical and electrical properties of Au/TiO<sub>2</sub> 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/TiO<sub>2</sub> 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/TiO<sub>2</sub> interface of the sample with O-vacancy. DFT calculations demonstrate that the optical absorption of Au/TiO<sub>2</sub> 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/TiO<sub>2</sub> 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.</p></div>","PeriodicalId":52192,"journal":{"name":"Optical Materials: X","volume":null,"pages":null},"PeriodicalIF":0.0000,"publicationDate":"2023-09-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Optical Materials: X","FirstCategoryId":"1085","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S2590147823000414","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"Engineering","Score":null,"Total":0}
引用次数: 0
Abstract
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.