Abstract
We carried out the interaction of different alcohol molecule with graphene sheet having single vacancy defect using density functional theory (DFT). Alcohol molecules (Methanol, ethanol, isopropanol, butanol) have been adsorbed near the defect site. The obtained result shows high adsorption of alcohol molecules as well as an increase in surface reactivity, observed by modulation in the band structure of defected graphene from metallic to semiconducting after adsorbing alcohol molecules. Transmission spectrum and calculated zero bias conductance exhibit a significant change in conductivity after alcohol introduction near defect site.
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