Identifying Optimal Inorganic Nanomaterials for Hybrid Solar Cells

Abstract

As a newly developed photovoltaic technology, organic−inorganic hybrid solar cells have attracted great interest because of the combined advantages from both components. An ideal inorganic acceptor should have a band gap of about 1.5 eV and energy levels of frontier orbitals matching those of the organic polymer in hybrid solar cells. Hybrid density functional calculations are performed to search for optimal inorganic nanomaterials for hybrid solar sells based on poly(3-hexylthiophene) (P3HT). Our results demonstrate that InSb quantum dots or quantum wires can have a band gap of about 1.5 eV and highest occupied molecular orbital level about 0.4 eV lower than P3HT, indicating that they are good candidates for use in hybrid solar cells. In addition, we predict that chalcopyrite MgSnSb2 quantum wire could be a low-cost material for realizing high-efficiency hybrid solar cells.