Does the number of nitrogen atoms have an influence on the conducting properties of diphenylazines? A DFT insight

► Planarity and aromaticity increase when increasing the number of N atoms. ► HOMO → LUMO excitation energy decreases when increasing the number of N atoms. ► AEA increases stepwise with the number of N atoms up to 1.51 eV for Ph2Tz. ► Ph2Tz becomes the best candidate of the series in terms of electron injection. ► Ph2TN3 seems to be the best candidate in terms of electron transport.