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Issue 45, 2015
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Band alignment and charge transfer in rutile-TiO2/CH3NH3PbI3−xClx interfaces

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Abstract

Rutile-TiO2/hybrid halide perovskite CH3NH3PbI3−xClx interfaces are investigated by ab initio density functional theory calculations. The role of chlorine in achieving enhanced solar cell power conversion efficiencies is in the focus of recent studies, which point to increased carrier mobilities, reduced recombination rates, a driven morphology evolution of the perovskite layer and improved carrier transport across the interface. As it was recently established that chlorine is preferentially localized in the vicinity of the interface and not in the bulk of the perovskite layer, we analyze the changes introduced in the electronic properties by varying the chlorine concentration near the interface. In particular, we discuss the effects introduced in the electronic band structure and show the role of chlorine in the enhanced electron injection into the rutile-TiO2 layer. Taking into account these implications, we discuss the conditions for optimizing the solar cell efficiency in terms of interfacial chlorine concentration.

Graphical abstract: Band alignment and charge transfer in rutile-TiO2/CH3NH3PbI3−xClx interfaces

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Publication details

The article was received on 13 Sep 2015, accepted on 19 Oct 2015 and first published on 21 Oct 2015


Article type: Paper
DOI: 10.1039/C5CP05466D
Author version available: Download Author version (PDF)
Citation: Phys. Chem. Chem. Phys., 2015,17, 30417-30423
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    Band alignment and charge transfer in rutile-TiO2/CH3NH3PbI3−xClx interfaces

    G. A. Nemnes, C. Goehry, T. L. Mitran, A. Nicolaev, L. Ion, S. Antohe, N. Plugaru and A. Manolescu, Phys. Chem. Chem. Phys., 2015, 17, 30417
    DOI: 10.1039/C5CP05466D

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