Electron transport in nitrogen functionalized graphene: A case of arsenic detection

The Nitrogen (N) functionalized graphene (NG) has been investigated to confirm its suitability for the detection of toxic Arsenic (As) present in the water, causing health hazards. The calculations have been performed using density functional theory and NEGF formalism. Here, a monolayer graphene has been modeled and functionalized by substituting its carbon with nitrogen. The computed binding energy for the adsorption of As reveals a strong interaction between the adsorbate and adsorbent. The band structure and current-voltage relationship has been analysed to examine the detection ability of the modeled NG towards the Arsenic. Band opening is the resultant of introducing As near to NG, resulted in to decrement of current in I-V characteristics in comparison to its pristine counterpart. To confirm the suitability of proposed NG as a promising candidate for detection of heavy metal Arsenic in the water, it has been observed that that the NG has sufficient binding energy, along with variation in electronic and transport properties with a reasonably short recovery time of 5.5 ms and 21.3 ms in vacuum and aqueous environment, respectively.