First-principles investigation of zigzag graphene nanoribbons based nanosensor for heavy metal detector

The effect of heavy metal (HM) passivation on structural and electronic properties of monolayer zigzag graphene nanoribbon (ZGNR) is explored using the density functional theory (DFT) approach. The calculated bond lengths, binding energy (Eb), electronic band structure, and density of states (DOS) advocates that quantum properties of HM-passivated ZGNRs change as compared to H-ZGNR-H irrespective of their width. The HM-passivated ZGNRs exhibit n-type behavior via shifting their Fermi level towards the conduction band. Moreover, the additional electronic states are observed in HM-passivated ZGNR where energy levels are varying concerning Zn, Cd, and Hg passivation. The width-dependent quantum properties of HM-passivated ZGNR indicates their potentials in nanosensor devices for the heavy metal detector. (c) 2021 Elsevier Ltd. All rights reserved. Selection and peer-review under responsibility of the scientific committee of the International Conference on Materials and System Engineering.