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

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• 作者：Jingrui Li ; Hong Li ; Paul Winget ; Jean-Luc Br茅das
• 刊名：Journal of Physical Chemistry C
• 出版年：2015
• 出版时间：August 20, 2015
• 年：2015
• 卷：119
• 期：33
• 页码：18843-18858
• 全文大小：996K
• ISSN：1932-7455

文摘

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.