Electronic Structure of the Perylene-Zinc Oxide Interface: Computational Study of Photoinduced Electron Transfer and Impact of Surface Defects

Li Jingrui; Li Hong; Winget Paul; Bredas Jean-Luc

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Electronic Structure of the Perylene-Zinc Oxide Interface: Computational Study of Photoinduced Electron Transfer and Impact of Surface Defects

机译：ylene-氧化锌界面的电子结构：光致电子转移和表面缺陷影响的计算研究

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The electronic properties of dye-sensitized semiconductor surfaces consisting of perylene chromophores chemisorbed on zinc oxide via different spacer-anchor groups have been studied at the density-functional-theory level. The energy distributions of the donor states and the rates of photoinduced electron transfer from dye to surface are predicted. We evaluate in particular the impact of saturated versus unsaturated aliphatic spacer groups inserted between the perylene chromophore and the semiconductor as well as the influence of surface defects on the electron-injection rates.

机译：在密度泛函理论水平上，研究了染料敏化的半导体表面的电子性能，该表面由通过不同的间隔-锚固基团化学吸附在氧化锌上的per生色团组成。预测了供体态的能量分布和从染料到表面的光致电子转移速率。我们特别评估了在versus生色团和半导体之间插入的饱和与不饱和脂肪族间隔基的影响，以及表面缺陷对电子注入速率的影响。

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《The journal of physical chemistry, C. Nanomaterials and interfaces》 |2015年第33期|共16页
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Li Jingrui; Li Hong; Winget Paul; Bredas Jean-Luc;
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1. Electronic Structure of the Perylene-Zinc Oxide Interface: Computational Study of Photoinduced Electron Transfer and Impact of Surface Defects [J] . Li Jingrui, Li Hong, Winget Paul, The journal of physical chemistry, C. Nanomaterials and interfaces . 2015,第33期

机译：ylene-氧化锌界面的电子结构：光致电子转移和表面缺陷影响的计算研究
2. Computational Study on Atomic Structures, Electronic Properties, and Chemical Reactions at Surfaces and Interfaces and in Biomaterials [J] . Takano Yu, Kobayashi Nobuhiko, Morikawa Yoshitada Journal of the Physical Society of Japan . 2018,第6期

机译：对原子结构，电子性质和表面和界面和生物材料的化学反应的计算研究
3. Surface versus bulk electronic/defect structures of transparent conducting oxides: I. Indium oxide and ITO [J] . Harvey SP, Mason TO, Gassenbauer Y, Journal of Physics, D. Applied Physics: A Europhysics Journal . 2006,第18期

机译：透明导电氧化物的表面结构与体电子/缺陷结构：I.氧化铟和ITO
4. Vacancy and interstitial defects at graphite surfaces: Scanning tunneling microscopic study of the structure, electronic property, and yield for ion-induced defect creation [C] . J. R. Hahn, H. Kang Conference on advances in cutting edge applications scalable production of carbon nanotubes . 2000

机译：石墨表面的空缺和间质缺陷：扫描结构，电子性质和离子诱导缺陷创造的促销的隧道微观研究
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6. Spectroscopic and Electronic Structure Studies of a Dimethyl Sulfoxide Reductase Catalytic Intermediate: Implications for Electron and Atom Transfer Reactivity [O] . Regina P. Mtei, Ganna Lyashenko, Benjamin Stein, -1

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7. Electronic Structure of the Perylene / Zinc Oxide Interface: A Computational Study of Photoinduced Electron Transfer and Impact of Surface Defects [O] . Li Jingrui, Li Hong, Winget Paul, 2015

机译：ylene /氧化锌界面的电子结构：光致电子转移和表面缺陷影响的计算研究

Electronic Structure of the Perylene-Zinc Oxide Interface: Computational Study of Photoinduced Electron Transfer and Impact of Surface Defects

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