Dresden 2017 – wissenschaftliches Programm
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MM: Fachverband Metall- und Materialphysik
MM 22: Poster session I
MM 22.8: Poster
Montag, 20. März 2017, 19:00–20:00, P4
Complex Main-Group Halide Semiconductors Related to Perovskite: Aiding the Rational Design of Photovoltaics — •Anna J. Lehner1, Douglas H. Fabini2, Hayden A. Evans2, Claire-Alice Hebert2, Hengbin Wang2,3, Michael L. Chabinyc2, and Ram Seshadri2 — 1Fraunhofer IWM, Freiburg, Germany — 2MRL, UCSB, USA — 3MC-CAM, UCSB, USA
Hybrid organic-inorganic lead halide perovskites have emerged as very promising materials for optoelectronic applications. It is interesting to ask whether related compounds, ideally containing less toxic heavy metals, can also show those remarkable properties.
Here we present our comprehensive approach of preparing, structurally and spectroscopically characterizing as well as computationally modeling the electronic structures of various lead-free complex metal halides using density functional theory methods.[1] We present bismuth halides and materials with optoelectronically active organic constituents and discuss distinguishing features for these functional materials, such as a defect-tolerant electronic structure and proximal lattice instabilities. By studying the correlations of composition, crystal structure and electronic structure of these compounds we focus on deepening the understanding of complex main-group metal halides’ optoelectronic performance and provide a starting point for the design of new functional materials.
[1] Lehner, A.J., Fabini, D.H., Evans, H.A., Hébert, C.A., Smock, S.R., Hu, J., Wang, H., Zwanziger, J.W., Chabinyc, M.L., Seshadri, R. Chem. Mater. 27 (2015) 7137–7148.