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Title: Defects and distortions in hybrid halide perovskites
Author: Whalley, Lucy
ISNI:       0000 0004 9350 8232
Awarding Body: Imperial College London
Current Institution: Imperial College London
Date of Award: 2019
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Hybrid halide perovskites are being developed for use as an absorber material in solar cells, alongside other optoelectronic applications such as a light-emitting diode emitter or lasing material. Research interest in this material family has grown quickly over the decade, as photovoltaic efficiencies have increased from 10.9% in 2012 to the current record of 25.2%. In addition, the synthesis procedure is a low-temperature solution-deposition method which, when commercialised, may lead to a reduction in solar module production prices. Materials theory and simulation has struggled to keep up with the rapid experimental progress as many of the physical processes that determine solar cell performance are related to defects (e.g. carrier capture and recombination) and temperature (e.g. degradation and ion migration), which are challenging to model from first-principles. Density Functional Theory (DFT) is used to predict ground-state properties only, and a typical DFT calculation for a crystalline material assumes that the material is perfectly periodic, with no point or extended defects. To model temperature effects or defects it is necessary to combine DFT with other methods, such as lattice dynamics or finite-size corrections. The aim of this PhD project is to move away from the idealised picture of a perfect material at absolute zero and towards a more realistic picture, where the defects and distortions of hybrid halide perovskites are considered.
Supervisor: Walsh, Aron Sponsor: Engineering and Physical Sciences Research Council (EPSRC)
Qualification Name: Thesis (Ph.D.) Qualification Level: Doctoral