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

Saurabh Kharwar; Sangeeta Singh

doi:10.1016/j.matpr.2021.04.183

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

Saurabh Kharwar
, Sangeeta Singh

National Institute of Technology Patna

Research output: Contribution to journal › Article › peer-review

Abstract

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 (E_b), 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.

Original language	English
Pages (from-to)	2227-2231
Number of pages	5
Journal	Materials Today: Proceedings
Volume	47
DOIs	https://doi.org/10.1016/j.matpr.2021.04.183
Publication status	Published - 2021
Externally published	Yes
Event	2021 International Conference on Materials and System Engineering, ICMSE 2021 - Karnataka, India Duration: 7 May 2021 → 8 May 2021

Keywords

Density functional theory (DFT)
Electronic properties
Heavy metal
Nanosensors
Structural properties
Zigzag graphene nanoribbon

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10.1016/j.matpr.2021.04.183

Cite this

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title = "First-principles investigation of zigzag graphene nanoribbons based nanosensor for heavy metal detector",

abstract = "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.",

keywords = "Density functional theory (DFT), Electronic properties, Heavy metal, Nanosensors, Structural properties, Zigzag graphene nanoribbon",

author = "Saurabh Kharwar and Sangeeta Singh",

note = "Publisher Copyright: {\textcopyright} 2021 Elsevier Ltd. All rights reserved.; 2021 International Conference on Materials and System Engineering, ICMSE 2021 ; Conference date: 07-05-2021 Through 08-05-2021",

year = "2021",

doi = "10.1016/j.matpr.2021.04.183",

language = "English",

volume = "47",

pages = "2227--2231",

journal = "Materials Today: Proceedings",

issn = "2214-7853",

publisher = "Elsevier Ltd",

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TY - JOUR

T1 - First-principles investigation of zigzag graphene nanoribbons based nanosensor for heavy metal detector

AU - Kharwar, Saurabh

AU - Singh, Sangeeta

PY - 2021

Y1 - 2021

N2 - 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.

AB - 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.

KW - Density functional theory (DFT)

KW - Electronic properties

KW - Heavy metal

KW - Nanosensors

KW - Structural properties

KW - Zigzag graphene nanoribbon

UR - https://www.scopus.com/pages/publications/85117349769

U2 - 10.1016/j.matpr.2021.04.183

DO - 10.1016/j.matpr.2021.04.183

M3 - Article

AN - SCOPUS:85117349769

SN - 2214-7853

VL - 47

SP - 2227

EP - 2231

JO - Materials Today: Proceedings

JF - Materials Today: Proceedings

T2 - 2021 International Conference on Materials and System Engineering, ICMSE 2021

Y2 - 7 May 2021 through 8 May 2021

ER -

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

Abstract

Keywords

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