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Abstract title Accurate and efficient band gap predictions of metal halide perovskites using DFT-1/2 methods: GW accuracy with DFT expense
Author Dr. Tao, Shuxia, Eindhoven University of Technology, Eindhoven, Netherlands (Presenting author)
Co-author(s) Cao, X
Bobbert, P.A.
Abstract text

Abstracts: The extraordinary semiconductor properties of metal halide perovskites, including high carrier motilities, low carrier recombination rates, and the tunable spectral absorption range are attributed to the unique electronic properties of these materials. While DFT provides reliable structures and stabilities of perovskites, it performs poorly in electronic structure prediction. Relativistic GW approximation has been demonstrated to be able to capture electronic structure accurately but with an extremely high computational cost. Here we report efficient and accurate band structure calculations of halide metal perovskites by using an approximate quasiparticle method, i.e. DFT-1/2 method. Using AMX3 (A=CH3NH3, CH2NHCH2, Cs; M=Pb, Sn, X=I, Br, Cl) as demonstrations, the influence of the crystal structure (cubic, tetragonal and orthorhombic), variation of ions (different A, M and X) and relativistic effects on the electronic structure are systematically studied and compared with experimental results. Our results show that DFT-1/2 method yields accurate band gaps with the precision of the GW method with no more computational cost than standard DFT. This opens the possibilities of accurate electronic structure prediction of sophisticated halide perovskite structures and new materials design for lead free materials.