Electronic Structure Modulation in Sulfur-Doped g-C3N4 Quantum Dots for Enhanced NO2 Sensing
SCC-DFTB calculations compared NO2, NO, and N2O adsorption on pristine and sulfur-doped g-C3N4 quantum dots. Sulfur at an N-ring site reduced the band gap and produced the strongest NO2 adsorption and electronic response. This identifies a sensor candidate, not an experimentally synthesized, selective, or recoverable device.