Design new hole transport materials for efficient perovskite solar cells by suitable combination of donor and core groups

The electronic, optical, and hole transporting mobility of three organic hole transporting materials (HTMs), X59, X59-P, and X59-T, are investigated by combination of first principle and molecular dynamics associated with Marcus theory and Einstein equation. As compared with the experimental reported X59, the new designed X59-P has more stable HOMO energy level. Moreover, the latter has smaller reorganization energy and larger hole transfer integral resulting in the larger hole transporting mobility. Besides the hole transporting mobility, the solubility and stability of two designed molecules are also evaluated by comparison with X59, which are two important items to determine the cost and performance in real application of solar cell. More importantly, they would be synthesized in a benign condition without expensive materials. Our studies introduce a possible pathway to explore the efficient HTMs by suitable combination mode rather than development of new groups. (C) 2017 Elsevier B.V. All rights reserved.