Theoretical Study on the Al-Doped ZnO Nanoclusters for CO Chemical Sensors

Experimental work has already demonstrated that Al-doped ZnO nanostructures exhibit a higher response than the pure ZnO sample to CO gas and can detect it at sub-ppm concentrations. In this work, using density functional theory calculations (at B3LYP, M06-L, and B97D levels), we studied the effect o... View More