▎ 摘　　要

The present article discusses the sensing ability of graphene monolayer for the possible detection of carcinogenic heavy metals like Arsenic (As), Cadmium (Cd), Chromium (Cr), Mercury (Hg) and Lead (Pb)) present in water as pollutants and responsible for various health diseases. Density functional theory based first principle approach has been used to understand the sensing behavior of graphene monolayer by analyzing it's electronic and transport properties both in vacuum and aqueous environment. The investigations have revealed that the pure graphene has no sensitivity towards water molecule, however interacts well with the carcinogenic heavy metal Cr with significant charge transfer, calculated through Bader Analysis. The significant variations in the band structure, density of states (DOS) profile and current-voltage characteristics of graphene monolayer due to presence of Cr, confirms that the graphene monolayer is relatively better candidate for the detection of Cr at small applied voltage of 400 mV in water, with a response of 82%, in comparison to the other heavy metals, reported in the present work.