Printable high-efficiency organic ionic photovoltaic materials discovered by high-throughput first-principle calculations.

Abstract

Printable solar cells are promising for low cost and large-scale production. As the two main classes of printable solar cells, organic and perovskite solar cells show distinct advantages and apparent drawbacks. The latter stand as major obstacle toward their commercialization. It is amazing if the advantages of organic and perovskite solar cells are integrated since some of them are complementary. Here, we report ionic-type high-efficiency photovoltaic materials which achieve this goal. We explore 46,388 organic materials from the Crystallography Open Database by extensive quantum mechanical calculations. Through photovoltaic-functionality-directed materials screening, we identify 5 organic ionic-type photovoltaic materials. They show the merits of nontoxic, high dielectric constant (27.03), high theoretical efficiency (28.7%), and superior thermal stability. Our findings propose ionic-type photovoltaic materials, which may surpass traditional organic and perovskite materials and open the door to next-generation printable solar cells.