Electronic Structure of Interfaces between Thiophene and TiO2 Nanostructures

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• 作者：Marcelo Alves-Santos ; Leonardo M. Marion Jorge ; Marilia J. Caldas ; Daniele Varsano
• 刊名：Journal of Physical Chemistry C
• 出版年：2014
• 出版时间：June 26, 2014
• 年：2014
• 卷：118
• 期：25
• 页码：13539-13544
• 全文大小：330K
• ISSN：1932-7455

文摘

We investigated the electronic properties of hybrid combinations of organic鈥搃norganic interfaces relevant for photovoltaic applications, a thiophene (molecule or polymer) and a TiO₂-anatase nanostructure, using ab initio density functional theory (DFT) and many-body perturbation theory calculations for model systems. The DFT results concerning electronic charge distribution show interface states coupling the polymer to the oxide substrate at the molecule鈥檚 lowest unoccupied state, favoring electron transfer from the organic to the oxide through photoexcitation. Concerning the energy level structure, DFT predicts a virtually zero effective energy gap between polymer valence and oxide conduction bands. The GW-based results lead to proper band alignment, restoring the interface energy gap, and at the same time highlight the confinement effects to be expected for oxide nanostructures.