Magnesium vs. Silicon Doping in AlN Nanoclusters: Optimizing Electronic Sensors for Chlorofluorocarbon Detection via DFT

Chlorofluorocarbons (CFCs) are chemical compounds extensively used as intermediates in air conditioning and heat transfer cycles, yet they contribute to ozone layer depletion. Therefore, designing an appropriate sensor for detecting this gas is highly important. In this study, the interaction of CFC gas with pristine and Mg- and Si-doped aluminum nitride nanoclusters was investigated using density functional theory (DFT) calculations. The results indicate that the Al۶MgN۵ nanocluster exhibits the highest sensitivity toward CFC, with adsorption accompanied by significant changes in the energy gap and the HOMO–LUMO orbital levels. TD-DFT and AIM analyses further reveal that this nanocluster can function as an effective electronic sensor for CFC detection.

کلیدواژه ها:

Density Functional Theory ، Pristine and Mg- and Si-Doped Aluminum Nitride ، Sensor ، Chlorofluorocarbon