Band energy control of molybdenum oxide by surface hydration
Band energy control of molybdenum oxide by surface hydration
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DOI：
10.1063/1.4937460
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发表时间：
2015-12-07
影响因子：
4
通讯作者：
Walsh, Aron
中科院分区：
文献类型：
--
作者：
Butler, Keith T.;Crespo-Otero, Rachel;Walsh, Aron
氧化物缓冲层用于改善载流子提取的应用在有机电子学中是普遍存在的。然而，性能对加工条件非常敏感。值得注意的是，界面稳定性和电子结构对环境水的吸收极其敏感。在这项研究中，我们使用密度泛函理论计算来评估吸附的水对MoOx的电子结构的影响，在基于PCDTBT的聚合物-富勒烯太阳能电池的背景下。我们获得了极好的协议与实验值的原始MoO 3（010）的电离势。我们发现，IP和EA值可以变化多达2.5 eV取决于表面的氧化态，吸附水可以增加或减少IP和EA取决于表面水的浓度。(C)2015 AIP Publishing LLC.
The application of oxide buffer layers for improved carrier extraction is ubiquitous in organic electronics. However, the performance is highly susceptible to processing conditions. Notably, the interface stability and electronic structure is extremely sensitive to the uptake of ambient water. In this study we use density functional theory calculations to asses the effects of adsorbed water on the electronic structure of MoOx, in the context of polymer-fullerene solar cells based on PCDTBT. We obtain excellent agreement with experimental values of the ionization potential for pristine MoO3 (010). We find that IP and EA values can vary by as much as 2.5 eV depending on the oxidation state of the surface and that adsorbed water can either increase or decrease the IP and EA depending on the concentration of surface water. (C) 2015 AIP Publishing LLC.