Berlin 2018 – wissenschaftliches Programm
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HL: Fachverband Halbleiterphysik
HL 13: Poster Session I
HL 13.40: Poster
Montag, 12. März 2018, 17:30–19:30, Poster B
In-Silico Homovalent Screening of Hybrid Halide Perovskite Materials for Tandem Solar Cells — •Manaswita Kar and Thomas Körzdörfer — AG Computational Chemistry, University of Potsdam, Institute of Chemistry, Karl-Liebknecht Straße 24-25, D-14476 Potsdam-Golm
Solar cells based on hybrid organic-inorganic lead-halide perovskites are among the most promising emerging photovoltaic materials of the past decade. Within only a very short research time span, record efficiencies were achieved with solar cells based on methylammonium lead iodide (CH3NH3PbI3). The presence of Pb in the currently most efficient perovskite solar cells has raised questions over the possible toxicity of these devices and the extent of their environmental impact. Therefore, a lot of research has been devoted to finding alternative perovskite materials with similar or even better optoelectronic properties. A flipside strategy to improve the efficiency of thin-film solar cells is to build efficient tandem cells by combining materials with specifically tailored band-gaps.
As a first step, geometrical and electronic structure of 48 candidate structures (combination of 12 metals, and 4 halogens) are calculated in 3 different phases, namely, orthorhombic, tetragonal, and cubic using semilocal (PBE) with relativistic corrections. The band gap of these materials are then screened using hybrid functional (HSE), to get candidates in the band-gap range of 1 eV and 1.9 eV. In the next step, the stability of these materials are tested using Quasi-harmonic approximation, in order to find their room-temperature stable phase.