Molecular design toward good hole transport materials based on anthra[2,3-c]thiophene: A theoretical investigation

► Electron withdrawing substituents can stabilize the HOMO and LUMO levels of AcTH. ► Ethynylation and cyanation are efficient strategies to design materials with the low reorganization energy. ► DCCH-AcTH, DCN-AcTH, and AcTH are promising candidates for hole transport materials. ► Relationships between the electronic properties and σm constants are helpful to designing new molecules.