Band energy control of molybdenum oxide by surface hydration

被引：29

作者：

Butler, Keith T. ^{[1
]}

Crespo-Otero, Rachel ^{[2
]}

Buckeridge, John ^{[3
]}

Scanlon, David O. ^{[3
]}

Bovill, Edward ^{[4
]}

Lidzey, David ^{[4
]}

Walsh, Aron ^{[1
]}

机构：

[1] Univ Bath, Dept Chem, Bath BA2 7AY, Avon, England

[2] Queen Mary Univ London, Sch Biol & Chem Sci, London E1 4NS, England

[3] UCL, Kathleen Lonsdale Mat Chem, London WC1H 0AJ, England

[4] Univ Sheffield, Dept Phys & Astron, Sheffield S3 7RH, S Yorkshire, England

来源：

APPLIED PHYSICS LETTERS | 2015年 / 107卷 / 23期

基金：

英国工程与自然科学研究理事会; 欧洲研究理事会;

关键词：

AUGMENTED-WAVE METHOD; WORK FUNCTION; ORGANIC ELECTRONICS; SOLAR-CELLS; CRYSTAL-STRUCTURE; METAL-OXIDES; NICKEL-OXIDE; MOO3; LAYERS; SPECTROSCOPY;

D O I：

10.1063/1.4937460

中图分类号：

O59 [应用物理学];

学科分类号：

摘要：

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.

引用

页数：5

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