First-principles study of Ir-doped armchair graphene Nanoribbon: For potential nanodevice applications

Saurabh Kharwar; Sangeeta Singh

doi:10.1016/j.matpr.2021.02.107

First-principles study of Ir-doped armchair graphene Nanoribbon: For potential nanodevice applications

Saurabh Kharwar
, Sangeeta Singh

National Institute of Technology Patna

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

Abstract

The present work investigates the structural and electronic properties of Iridium (Ir) passivated one atom thick armchair graphene nanoribbon (AGNR) by deploying the density functional theory (DFT) based on first principles. The study of binding energy (BE), bond length, band structure and density of states (DOS) demonstrated that Ir passivated AGNR has stronger structural stability as compare to pristine AGNR irrespective of their width size. The BEs of considered AGNR nanostructures become like hydrogenated structure by varying their width size. Moreover, semiconductor to metallic transition has been observed due to Ir passivation which has potential application in interconnect and sensor based ultra-thin atomic nanodevices.

Original language	English
Pages (from-to)	5410-5414
Number of pages	5
Journal	Materials Today: Proceedings
Volume	45
DOIs	https://doi.org/10.1016/j.matpr.2021.02.107
Publication status	Published - 2021
Externally published	Yes
Event	2nd International Conference on Aspects of Materials Science and Engineering, ICAMSE 2021 - Chandigarh, India Duration: 5 Mar 2021 → 6 Mar 2021

Keywords

Armchair graphene nanoribbon
Density functional theory (DFT)
Electronic properties
Iridium
Structural properties

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10.1016/j.matpr.2021.02.107

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title = "First-principles study of Ir-doped armchair graphene Nanoribbon: For potential nanodevice applications",

abstract = "The present work investigates the structural and electronic properties of Iridium (Ir) passivated one atom thick armchair graphene nanoribbon (AGNR) by deploying the density functional theory (DFT) based on first principles. The study of binding energy (BE), bond length, band structure and density of states (DOS) demonstrated that Ir passivated AGNR has stronger structural stability as compare to pristine AGNR irrespective of their width size. The BEs of considered AGNR nanostructures become like hydrogenated structure by varying their width size. Moreover, semiconductor to metallic transition has been observed due to Ir passivation which has potential application in interconnect and sensor based ultra-thin atomic nanodevices.",

keywords = "Armchair graphene nanoribbon, Density functional theory (DFT), Electronic properties, Iridium, Structural properties",

author = "Saurabh Kharwar and Sangeeta Singh",

note = "Publisher Copyright: {\textcopyright} 2021 Elsevier Ltd. All rights reserved.; 2nd International Conference on Aspects of Materials Science and Engineering, ICAMSE 2021 ; Conference date: 05-03-2021 Through 06-03-2021",

year = "2021",

doi = "10.1016/j.matpr.2021.02.107",

language = "English",

volume = "45",

pages = "5410--5414",

journal = "Materials Today: Proceedings",

issn = "2214-7853",

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TY - JOUR

T1 - First-principles study of Ir-doped armchair graphene Nanoribbon

T2 - 2nd International Conference on Aspects of Materials Science and Engineering, ICAMSE 2021

AU - Kharwar, Saurabh

AU - Singh, Sangeeta

PY - 2021

Y1 - 2021

N2 - The present work investigates the structural and electronic properties of Iridium (Ir) passivated one atom thick armchair graphene nanoribbon (AGNR) by deploying the density functional theory (DFT) based on first principles. The study of binding energy (BE), bond length, band structure and density of states (DOS) demonstrated that Ir passivated AGNR has stronger structural stability as compare to pristine AGNR irrespective of their width size. The BEs of considered AGNR nanostructures become like hydrogenated structure by varying their width size. Moreover, semiconductor to metallic transition has been observed due to Ir passivation which has potential application in interconnect and sensor based ultra-thin atomic nanodevices.

AB - The present work investigates the structural and electronic properties of Iridium (Ir) passivated one atom thick armchair graphene nanoribbon (AGNR) by deploying the density functional theory (DFT) based on first principles. The study of binding energy (BE), bond length, band structure and density of states (DOS) demonstrated that Ir passivated AGNR has stronger structural stability as compare to pristine AGNR irrespective of their width size. The BEs of considered AGNR nanostructures become like hydrogenated structure by varying their width size. Moreover, semiconductor to metallic transition has been observed due to Ir passivation which has potential application in interconnect and sensor based ultra-thin atomic nanodevices.

KW - Armchair graphene nanoribbon

KW - Density functional theory (DFT)

KW - Electronic properties

KW - Iridium

KW - Structural properties

UR - https://www.scopus.com/pages/publications/85107456368

U2 - 10.1016/j.matpr.2021.02.107

DO - 10.1016/j.matpr.2021.02.107

M3 - Article

AN - SCOPUS:85107456368

SN - 2214-7853

VL - 45

SP - 5410

EP - 5414

JO - Materials Today: Proceedings

JF - Materials Today: Proceedings

Y2 - 5 March 2021 through 6 March 2021

ER -

First-principles study of Ir-doped armchair graphene Nanoribbon: For potential nanodevice applications

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Keywords

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