This week, Haibo, Vicent and Mike have published three preprints on their recent results on studying halide perovskites, using DFT, DFTB and ReaxFF, respectively. These results provide an important basis for a comprehensive multiscale computational framework, that is necessary in studying several aspects of halide perovskites. These include the formation and the degradation of halide perovskites as well as more complex stability problems on surfaces and interfaces in working optoeletronic devices. Read more details in the links below:
M. Pols, J.M. Vicent-Luna, I. Filot, A.C.T. van Duin, S. Tao, Atomistic insights into the degradation of halide perovskites: a reactive force field molecular dynamics study, arXiv:2104.01455, 2021. To be submitted to Journal of Physical Chemistry Letters.
J.M. Vicent-Luna, S. Apergi, S. Tao, Efficient Computation of Metal Halide Perovskites Properties using the Extended Density Functional Tight Binding: GFN1-xTB Method, arXiv:2104.01738, 2021. To be submitted to Journal of Chemical Information and Modeling.
H. Xue, G. Brocks, S Tao, Comparison of different functionals for density functional theory calculations of defects in metal halide perovskites, arXiv:2104.01087, 2021. To be submitted to Physical Review B.