Organic-Inorganic Nanohybrid Materials for Photovoltaic Applications

Thin film morphology is a key factor determining the performance of bulk heterojunction organic-inorganic solar cells through its influence on charge separation, charge transport and recombination losses in donor-acceptor blends. With this respect, both descriptive and predictive modeling of structural properties of blends of organic-inorganic perovskites of the type CH3NH3PbX3 (X=Cl, Br, or I) with P3HT or P3BT, including adsorption on TiO2 clusters having rutile (110) surface, is presented with the use of a methodology that allows computing the microscopic structure of blends on the nanometer scale. The methodology is based on the integral equation theory of molecular liquids in the reference interaction site model and uses the universal force field. It provides a detailed microscopic insight into the organization of solvent molecules in the solvation shell structure and their contribution to the solvation thermodynamics. The calculated nanoscale morphologies serve as an instrument in rational design of hybrid photovoltaics.