Dresden 2020 – wissenschaftliches Programm
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CPP 77.3: Vortrag
Mittwoch, 18. März 2020, 15:30–15:45, POT 251
Costly efficient computational approach for calculating electronic structure of complex Organic/Inorganic Perovskites — Mohammad Moaddeli, •Mansour Kanani, and Amir Tangestani — Department of Materials Science and Engineering, School of Engineering, Shiraz University
Predictive and costly efficient computational approaches are demanding for emerging perovskite structures including heavy elements. Despite large number of research productivity on this field, there is not a consensus of multiscale material design approach. One of the main bottlenecks comes from complexity of electronic interactions in such a structure which can only be analyzed using costly modified quantum mechanical methods. We introduce a hybrid quantum/molecular dynamics computational framework to deal with different diversities of synthesized perovskite layers. We use powerful reactive force field interatomic potentials for relaxing the organic part including the van der Waals effect and interactively get electronic structure using the DFT-1/2 approach. All the procedure is verified and may be modified by the accurate hybrid functional methods. Couple of potential inorganic cations with various combination of halides are considered via this approach. This let us to find best candidate among large number of combinations. Furthermore we could predict a modified fractional distribution and doping elements for some introduced mixed cation perovskites in the literature.