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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 90: Perovskite and photovoltaics V (joint session HL/CPP)

CPP 90.3: Vortrag

Donnerstag, 19. März 2020, 10:00–10:15, POT 251

A comprehensive argument for the defect tolerance of metal-halide perovskite solar absorbers — •Anoop Chandran, Irene Aguilera, Christoph Friedrich, Thomas Kirchartz, Uwe Rau, and Stefan Blügel — PGI-1, IAS-1 and IEK-5, Forschungszentrum Jülich and JARA, 52425 Jülich, Germany

Charge transport and recombination probabilities are related to the defects in a semiconductor. Reduction of scattering centres is essential to preserve the optoelectronic properties of solar absorbers. The ability of semiconductors to retain its properties in the presence of defects or the elimination of defects by a self-reorganisation mechanism is collectively known as defect tolerance.

Defect states formation is dictated by the bonding behaviour of the band extremes. Compression or dilation of lattice from its equilibrium configuration results in the change of energy levels. Rate of this change can be used to measure the deformation potential and thereby defect tolerance of materials. We develop a turn-key solution for the automated computing of the deformation potential combining the FLEUR codes[1] with the open science platform AiiDA[2] to study metal-halide perovskites using density-functional-theory(DFT).

[1] www.flapw.de

[2] G. Pizzi et al. Comp. Mat. Sci. 111, 218-230 (2016)

We acknowledge the Center of Excellence MaX-Materials Science at the Exascale (EU H2020-INFRAEDI-2018) and the Jülich Supercomputing Center, (project CJPGI10) for support.