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

Jingrui Li | Zendy; Hong Li | Zendy; Paul Winget | Zendy; JeanLuc Brédas | Zendy

Open Access

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

Author(s) -

Jingrui Li,

Hong Li,

Paul Winget,

JeanLuc Brédas

Publication year - 2015

Publication title -

the journal of physical chemistry c

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 1.401

H-Index - 289

eISSN - 1932-7455

pISSN - 1932-7447

DOI - 10.1021/acs.jpcc.5b03596

Subject(s) - perylene , chromophore , zinc , photoinduced electron transfer , photochemistry , electron transfer , semiconductor , oxide , materials science , density functional theory , chemistry , chemical physics , optoelectronics , molecule , computational chemistry , organic chemistry , metallurgy

The electronic properties of dye-sensitized semiconductor surfaces consisting of pery- lene 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

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