Modification of the electric properties of molecular devices via gradual increase of number of nitrogen atoms: A computational study

► Density functional theory was used to examine electrical properties of conjugated molecules. ► Gradual increase of nitrogen atoms in a conjugated organic molecule was investigated. ► Condensed Fukui function was used to estimate affinity of anchor atoms to electrodes. ► The HOMO-LUMO gap decreases steadily with increasing the number of nitrogen atoms. ► Energy gap can be used as a means for modifying electrical properties in a regular mode.