The effects of surface group functionalization and strain on the electronic structures of two-dimensional silicon carbide

Peng Zhang; Xiuli Hou; Yandiong He; Qiuming Peng; Mingdong Dong

doi:10.1016/j.cplett.2015.03.031

The effects of surface group functionalization and strain on the electronic structures of two-dimensional silicon carbide

Peng Zhang^*, Xiuli Hou, Yandiong He, Qiuming Peng, Mingdong Dong

^*Corresponding author af dette arbejde

Interdisciplinary Nanoscience Center - INANO-Fysik, iNANO-huset

Publikation: Bidrag til tidsskrift/Konferencebidrag i tidsskrift /Bidrag til avis › Tidsskriftartikel › Forskning › peer review

2 Citationer (Scopus)

Abstract

Based on density functional theory, the structural and electronic properties of two-dimensional passivated SiC monolayers have been systematically investigated. It is found that the electronic structures of SiC monolayer can be evidently adjusted by surface functionalization and biaxial strain. The band gap (4) of SiC monolayer becomes larger after passivated by hydrogen, while it decreases by halogen atoms. The E-g of SiC monolayer decreases monotonously when the biaxial strain varies from -0.129 to 0.129. In contrast, the variation of Eg for passivated SiC monolayer displays an arc-shape during the investigated range. The Eg decreases with increasing compressive or tensile strain. (C) 2015 Elsevier B.V. All rights reserved.

Originalsprog	Engelsk
Tidsskrift	Chemical Physics Letters
Vol/bind	628
Sider (fra-til)	60-65
Antal sider	6
ISSN	0009-2614
DOI	https://doi.org/10.1016/j.cplett.2015.03.031
Status	Udgivet - 16 maj 2015

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10.1016/j.cplett.2015.03.031

Citationsformater

@article{4582940f8a81460d804fbbf730201584,

title = "The effects of surface group functionalization and strain on the electronic structures of two-dimensional silicon carbide",

abstract = "Based on density functional theory, the structural and electronic properties of two-dimensional passivated SiC monolayers have been systematically investigated. It is found that the electronic structures of SiC monolayer can be evidently adjusted by surface functionalization and biaxial strain. The band gap (4) of SiC monolayer becomes larger after passivated by hydrogen, while it decreases by halogen atoms. The E-g of SiC monolayer decreases monotonously when the biaxial strain varies from -0.129 to 0.129. In contrast, the variation of Eg for passivated SiC monolayer displays an arc-shape during the investigated range. The Eg decreases with increasing compressive or tensile strain. (C) 2015 Elsevier B.V. All rights reserved.",

keywords = "CARBON NANORIBBONS, BAND-STRUCTURES, AB-INITIO, NANOTUBES, GRAPHENE, TRANSITION, FIELD, APPROXIMATION, NANOWIRES, MOLECULES",

author = "Peng Zhang and Xiuli Hou and Yandiong He and Qiuming Peng and Mingdong Dong",

year = "2015",

month = may,

day = "16",

doi = "10.1016/j.cplett.2015.03.031",

language = "English",

volume = "628",

pages = "60--65",

journal = "Chemical Physics Letters",

issn = "0009-2614",

publisher = "Elsevier B.V.",

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TY - JOUR

T1 - The effects of surface group functionalization and strain on the electronic structures of two-dimensional silicon carbide

AU - Zhang, Peng

AU - Hou, Xiuli

AU - He, Yandiong

AU - Peng, Qiuming

AU - Dong, Mingdong

PY - 2015/5/16

Y1 - 2015/5/16

N2 - Based on density functional theory, the structural and electronic properties of two-dimensional passivated SiC monolayers have been systematically investigated. It is found that the electronic structures of SiC monolayer can be evidently adjusted by surface functionalization and biaxial strain. The band gap (4) of SiC monolayer becomes larger after passivated by hydrogen, while it decreases by halogen atoms. The E-g of SiC monolayer decreases monotonously when the biaxial strain varies from -0.129 to 0.129. In contrast, the variation of Eg for passivated SiC monolayer displays an arc-shape during the investigated range. The Eg decreases with increasing compressive or tensile strain. (C) 2015 Elsevier B.V. All rights reserved.

AB - Based on density functional theory, the structural and electronic properties of two-dimensional passivated SiC monolayers have been systematically investigated. It is found that the electronic structures of SiC monolayer can be evidently adjusted by surface functionalization and biaxial strain. The band gap (4) of SiC monolayer becomes larger after passivated by hydrogen, while it decreases by halogen atoms. The E-g of SiC monolayer decreases monotonously when the biaxial strain varies from -0.129 to 0.129. In contrast, the variation of Eg for passivated SiC monolayer displays an arc-shape during the investigated range. The Eg decreases with increasing compressive or tensile strain. (C) 2015 Elsevier B.V. All rights reserved.

KW - CARBON NANORIBBONS

KW - BAND-STRUCTURES

KW - AB-INITIO

KW - NANOTUBES

KW - GRAPHENE

KW - TRANSITION

KW - FIELD

KW - APPROXIMATION

KW - NANOWIRES

KW - MOLECULES

U2 - 10.1016/j.cplett.2015.03.031

DO - 10.1016/j.cplett.2015.03.031

M3 - Journal article

SN - 0009-2614

VL - 628

SP - 60

EP - 65

JO - Chemical Physics Letters

JF - Chemical Physics Letters

ER -

The effects of surface group functionalization and strain on the electronic structures of two-dimensional silicon carbide

Abstract

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