Computational Studies of Solid State Perovskite for Solar Cell Applications: Structural, Electronic and Transport Properties

B.F.E. Curchod^a, S. Meloni^a, N. Ashari Astani^a, U. Rothlisberger^a, G. Palermo^a, M. Graetzel^b

^aLaboratory of Computational Chemistry and Biochemistry, Ecole Polytechnique Fédérale Lausanne, CH-1015 Lausanne

^bLaboratory of Photonics and Interfaces, Institute of Chemical Sciences and Engineering, École Polytechnique Fédérale de Lausanne (EPFL), Switzerland, Station 6, CH-1015 Lausanne, Lausanne, Switzerland

International Conference on Hybrid and Organic Photovoltaics
Proceedings of 6th International Conference on Hybrid and Organic Photovoltaics (HOPV14)

Ecublens, Switzerland, 2014 May 11th - 14th

Organizers: Michael Graetzel and Mohammad Nazeeruddin

Invited Speaker, U. Rothlisberger, presentation 257
Publication date: 1st March 2014

We have performed extensive computational studies of solid state perovskites ABX3 systems for solar cell applications taking the compound CsPbI3 as a prototype.

Using density functional theory (DFT) and time-dependent (TD)DFT calculations, we have investigated the structural and electronic properties of systematic series of compounds varying with A and B cations as well as halide compositions. Using both first-principles ground state dynamics and nonadiabatic Ehrenfest excited state dynamics based on real-time propagation TDDFT, we also assessed the influence of finite temperature effects and the mechanism of charge transport.

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International Conference on Hybrid and Organic Photovoltaics

International Conference on Hybrid and Organic Photovoltaics (HOPV) is celebrated yearly in May. The main topics are the development, function and modeling of materials and devices for hybrid and organic solar cells. The field is now dominated by perovskite solar cells but also other hybrid technologies, as organic solar cells, quantum dot solar cells, and dye-sensitized solar cells and their integration into devices for photoelectrochemical solar fuel production.

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