Seyyed-Reza Mousavinezhad - Department of Chemistry, Amirkabir University of Technology (Tehran Polytechnic), P.O.Box:۱۵۸۷۵-۴۴۱۳, Tehran, Iran
Zahra Shariatinia - Department of Chemistry, Amirkabir University of Technology (Tehran Polytechnic), P.O.Box:۱۵۸۷۵-۴۴۱۳, Tehran, Iran
Morteza Vatanparast - Department of Chemistry, Amirkabir University of Technology (Tehran Polytechnic), P.O.Box:۱۵۸۷۵-۴۴۱۳, Tehran, Iran

Effects of hole transport materials (HTMs) are critical to obtain high performances for perovskite solar cells (PSCs). To develop HTMs with good stability, low-cost, and high hole mobility for PSCs, isoindigobased HTMs were designed and investigated using density functional theory (DFT) computations. The molecules with OMe, OH, Me substituents had proper energy levels with respect to MAPbI۳ approving the hole were injected from MAPbI۳ to HTMs. Based on solvation energies, the HTMs were soluble inthe dichloromethane solvent. Considering the matched HOMO levels, good hole mobility, solubility and stability, these HTMs were proposed as efficient materials for application in PSCs.

Hole transport materials, Density functional theory, Isoindigo, Perovskite solar cells.