Enhanced gas-sensing performance of graphene by doping transition metal atoms: A first-principles study

Dongxiang Zhao; Xiaoli Fan; Zhifen Luo; Yurong An; Yan Hu

doi:10.1016/j.physleta.2018.06.046

Enhanced gas-sensing performance of graphene by doping transition metal atoms: A first-principles study

Dongxiang Zhao
, Xiaoli Fan
, Zhifen Luo
, Yurong An
, Yan Hu

School of Materials Sience and Engineering

Northwestern Polytechnical University Xian

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

44 Scopus citations

Abstract

By performing the first-principles calculations, we investigated the sensitivity and selectivity of transitional metal (TM, TM[dbnd]Sc, Ti, V, Cr and Mn) atoms doped graphene toward NO molecule. We firstly calculated the atomic structures, electronic structures and magnetic properties of TM-doped graphene, then studied the adsorptions of NO, N₂ and O₂ molecules on the TM-doped graphene. By comparing the change of electrical conductivity and magnetic moments after the adsorption of these molecules, we found that the Sc-, Ti- and Mn-doped graphene are the potential candidates in the applications of gas sensor for detection NO molecule.

Original language	English
Pages (from-to)	2965-2973
Number of pages	9
Journal	Physics Letters, Section A: General, Atomic and Solid State Physics
Volume	382
Issue number	40
DOIs	https://doi.org/10.1016/j.physleta.2018.06.046
State	Published - 12 Oct 2018

Keywords

First-principles method
Gas sensor
Graphene
NO molecule
Transitional metal atom doping

Access to Document

10.1016/j.physleta.2018.06.046

Cite this

@article{9ea065590fa04b85a293ede9783128eb,

title = "Enhanced gas-sensing performance of graphene by doping transition metal atoms: A first-principles study",

abstract = "By performing the first-principles calculations, we investigated the sensitivity and selectivity of transitional metal (TM, TM[dbnd]Sc, Ti, V, Cr and Mn) atoms doped graphene toward NO molecule. We firstly calculated the atomic structures, electronic structures and magnetic properties of TM-doped graphene, then studied the adsorptions of NO, N2 and O2 molecules on the TM-doped graphene. By comparing the change of electrical conductivity and magnetic moments after the adsorption of these molecules, we found that the Sc-, Ti- and Mn-doped graphene are the potential candidates in the applications of gas sensor for detection NO molecule.",

keywords = "First-principles method, Gas sensor, Graphene, NO molecule, Transitional metal atom doping",

author = "Dongxiang Zhao and Xiaoli Fan and Zhifen Luo and Yurong An and Yan Hu",

note = "Publisher Copyright: {\textcopyright} 2018 Elsevier B.V.",

year = "2018",

month = oct,

day = "12",

doi = "10.1016/j.physleta.2018.06.046",

language = "英语",

volume = "382",

pages = "2965--2973",

journal = "Physics Letters, Section A: General, Atomic and Solid State Physics",

issn = "0375-9601",

publisher = "Elsevier B.V.",

number = "40",

}

TY - JOUR

T1 - Enhanced gas-sensing performance of graphene by doping transition metal atoms

T2 - A first-principles study

AU - Zhao, Dongxiang

AU - Fan, Xiaoli

AU - Luo, Zhifen

AU - An, Yurong

AU - Hu, Yan

PY - 2018/10/12

Y1 - 2018/10/12

N2 - By performing the first-principles calculations, we investigated the sensitivity and selectivity of transitional metal (TM, TM[dbnd]Sc, Ti, V, Cr and Mn) atoms doped graphene toward NO molecule. We firstly calculated the atomic structures, electronic structures and magnetic properties of TM-doped graphene, then studied the adsorptions of NO, N2 and O2 molecules on the TM-doped graphene. By comparing the change of electrical conductivity and magnetic moments after the adsorption of these molecules, we found that the Sc-, Ti- and Mn-doped graphene are the potential candidates in the applications of gas sensor for detection NO molecule.

AB - By performing the first-principles calculations, we investigated the sensitivity and selectivity of transitional metal (TM, TM[dbnd]Sc, Ti, V, Cr and Mn) atoms doped graphene toward NO molecule. We firstly calculated the atomic structures, electronic structures and magnetic properties of TM-doped graphene, then studied the adsorptions of NO, N2 and O2 molecules on the TM-doped graphene. By comparing the change of electrical conductivity and magnetic moments after the adsorption of these molecules, we found that the Sc-, Ti- and Mn-doped graphene are the potential candidates in the applications of gas sensor for detection NO molecule.

KW - First-principles method

KW - Gas sensor

KW - Graphene

KW - NO molecule

KW - Transitional metal atom doping

UR - https://www.scopus.com/pages/publications/85049355641

U2 - 10.1016/j.physleta.2018.06.046

DO - 10.1016/j.physleta.2018.06.046

M3 - 文章

AN - SCOPUS:85049355641

SN - 0375-9601

VL - 382

SP - 2965

EP - 2973

JO - Physics Letters, Section A: General, Atomic and Solid State Physics

JF - Physics Letters, Section A: General, Atomic and Solid State Physics

IS - 40

ER -

Enhanced gas-sensing performance of graphene by doping transition metal atoms: A first-principles study

Abstract

Keywords

Access to Document

Other files and links

Fingerprint

Cite this