Multiscale Computational Study of Electronic Structure and Properties of Electrochemical Nano-Systems of Perovskites for Photovoltaic Application

S Gusarov and K Sapelnikova and AE Kobryn and K Shankar, PHYSICAL AND ANALYTICAL ELECTROCHEMISTRY, ELECTROCATALYSIS, AND PHOTOELECTROCHEMISTRY GENERAL SESSION, 75, 59-68 (2017).

DOI: 10.1149/07548.0059ecst

We present the results of multiscale modelling of electronic and structural properties of organo-halide perovskites of the type CH3NH3PbX3 in blends of poly(3-hexylthiophene) (P3HT) or carboxylated poly(3-butylthiophene) (P3BT). For this, we use the Density Functional Theory (DFT) with the Universal Force Field (UFF), and then continue with the Molecular Dynamic simulation (MD). With the former, we optimize the geometry and charge distribution in P3BT and P3HT molecules, analyze electronic orbitals and calculate the absorption spectra. With the latter, we determine structural properties of blends. In addition, the analysis of MD trajectories allows us to better choose the initial positions of P3BT or P3HT molecules in the follow-up DFT analysis which is focused on the study of electronic properties on the border of the perovskite-polymer system. These properties define charge transfer processes from donor to acceptor and are utilized in development of new generation organic solar cells.

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