Theoretical investigation of triphenylamine/anthradithiophene based systems as potential organic hole transport materials for perovskite solar cells

Abstract

Hole transport materials (HTMs) are important constituents in perovskite solar cell fabrication. In this work structure property relationship of five different HTMs based on triphenylamine/anthradithiophene systems are investigated using DFT method. The orientation of the attachment of the thiophene rings on the anthracene core of anthradithiophene system has significant effect on the electronic and optical properties of the HTMs. The results are compared with the well-known HTMs. The predicted hole mobility of the molecules are found to be similar order of magnitude as that of spiro-OMeTAD. Thus, these HTMs can be potential replacements for spiro-OMeTAD in perovskite solar cell applications.