Jump to main content
Jump to site search

Issue 45, 2015
Previous Article Next Article

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

Author affiliations

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

Back to tab navigation

Article information


Submitted
13 Sep 2015
Accepted
19 Oct 2015
First published
21 Oct 2015

Phys. Chem. Chem. Phys., 2015,17, 30417-30423
Article type
Paper
Author version available

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

Social activity

Search articles by author

Spotlight

Advertisements