Study on the surface interaction of Furan with X12Y12 (X = B, Al, and Y = N, P) semiconductors: DFT calculations

Chemisorption of Furan on the surfaces of four different semiconductors (Al12N12, Al12P12, B12N12, and B12P12) has been investigated, and the results have been compared using density functional theory in terms of energetic, geometric, and electronic property. Two functionals, dispersion corrected (wB97XD) and non-corrected (B3LYP), have been used for calculation of binding energy. The results show that chemisorption of Furan on these semiconductors is in the order of Al12N12 (-98.4 kJ mol(-1)) > Al12P12 (-77.5 kJ mol(-1)) > B12N12 (-46.6 kJ mol(-1)) > B12P12 (-18.3 kJ mol(-1)), while the order of change in the HOMOLUMO gap of semiconductors upon adsorption of Furan is found as B12N12 > B12P(12) > Al12P12 > Al12N12, which implies to the higher changes in the electronic structure of B-containing clusters (B12N12 and B12P(12)) compared to Al-containing clusters (Al12N12 and Al12P12). The NBO charge analyses reveal maximum and minimum charge transfer upon adsorption of Furan on B12N12 and B12P(12), respectively. Based on the results, it was found that Al12N12 and B12N12 as the most appropriate adsorbent and the most sensitive sensor for Furan, respectively.