Highly efficient hole transport derivatives based on fluoranthene core for application in perovskite solar cells

A D-A-d-type hole transport material (HTM) was chosen for perovskite solar cells (PSCs) based on dicyanofluoranthene core with meta-methoxyl substitutions (BTF6) and different substitutes were introduced onto the fluoranthene of BTF6 instead cyano (CN) groups. The optical emission absorption spectra, reorganization energy, stability, solubility, mobility examined using density functional theory (DFT) time-dependent DFT (TD-DFT) methods. HOMO energy reduced when electron-withdrawing groups positioned compared to electron-donating moeities. All HTMs exhibited greater mobilities than amounts measured SpiroOMeTAD confirming they have exceptional potentials application in PSCs.