Potential application of doped hexa-peri-hexabenzocoronene as NH3 gas sensor: a computational investigation

In this study, density functional theory calculations were carried out to investigate the adsorption of NH3 gas on the pristine and B- and Al-doped hexa-peri-hexabenzocoronenes (HBCs). The results indicated that the adsorption of NH3 molecule on pristine HBC is quite weak, while both B- and Al-doped HBCs can strongly adsorb NH3 molecule. The significant increase in band gap was observed in the B-doped HBCs, which confirms the high sensitivity of the B-doped HBCs towards NH3 molecule. Also, our calculations show that pristine HBC cannot detect the presence of NH3 gas. The nature of interactions was characterized by the non-covalent interaction (NCI) and quantum theory of atoms in molecules (QTAIM) analyses. Based on the overall results, B-doped HBCs are promising candidates for sensing ammonia molecules.