Electronic properties of hydrogen/fluorine adsorbed two-dimensional C568: A first-principles study

Ying Yang; Guoxuan Zhang; Yajie Zhu; Xihong Peng; Li He

doi:10.1016/j.surfin.2022.102067

Electronic properties of hydrogen/fluorine adsorbed two-dimensional C568: A first-principles study

Ying Yang, Guoxuan Zhang, Yajie Zhu, Xihong Peng, Li He

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

2 Scopus citations

Abstract

Adjusting the electronic band structure of two-dimensional (2D) carbon-568 (C₅₆₈) allotrope from indirect to direct can greatly expand its applications in photoelectric and optoelectronic fields. The electronic properties of C₅₆₈ and the effects of surface functionalization are investigated by the first-principles density-functional theory calculations. The surface functionalization including hydrogenation/fluorination shows that the band gap of C₅₆₈ can be tuned from indirect to direct under different H/F adsorption coverage. Meanwhile, the band gap of C₅₆₈ is widened and the work function is enlarged gradually with the increasing coverage of H/F. The mechanism for such variation of electronic properties in C₅₆₈ is analyzed by a detailed exploration of the electron charge density and wavefunction in this work.

Original language	English (US)
Article number	102067
Journal	Surfaces and Interfaces
Volume	31
DOIs	https://doi.org/10.1016/j.surfin.2022.102067
State	Published - Jul 2022

Keywords

Band gap
C Carbon allotrope
First-principles
Fluorination
Hydrogenation
Work function

ASJC Scopus subject areas

Chemistry(all)
Condensed Matter Physics
Physics and Astronomy(all)
Surfaces and Interfaces
Surfaces, Coatings and Films

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10.1016/j.surfin.2022.102067

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@article{eec6e1bb50744f8abe2100dc1cdb40a1,

title = "Electronic properties of hydrogen/fluorine adsorbed two-dimensional C568: A first-principles study",

abstract = "Adjusting the electronic band structure of two-dimensional (2D) carbon-568 (C568) allotrope from indirect to direct can greatly expand its applications in photoelectric and optoelectronic fields. The electronic properties of C568 and the effects of surface functionalization are investigated by the first-principles density-functional theory calculations. The surface functionalization including hydrogenation/fluorination shows that the band gap of C568 can be tuned from indirect to direct under different H/F adsorption coverage. Meanwhile, the band gap of C568 is widened and the work function is enlarged gradually with the increasing coverage of H/F. The mechanism for such variation of electronic properties in C568 is analyzed by a detailed exploration of the electron charge density and wavefunction in this work.",

keywords = "Band gap, C Carbon allotrope, First-principles, Fluorination, Hydrogenation, Work function",

author = "Ying Yang and Guoxuan Zhang and Yajie Zhu and Xihong Peng and Li He",

note = "Funding Information: This work is financially supported by the National Natural Science Foundation of China (Grant No. 62174134 and 51207128 ) and Shaanxi Innovation Capability Support Project (Grant No. 2021TD-25). The work was carried out at LvLiang Cloud Computing Center of China, and the calculations were performed on TianHe-2. Publisher Copyright: {\textcopyright} 2022 Elsevier B.V.",

year = "2022",

month = jul,

doi = "10.1016/j.surfin.2022.102067",

language = "English (US)",

volume = "31",

journal = "Surfaces and Interfaces",

issn = "2468-0230",

publisher = "Elsevier BV",

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TY - JOUR

T1 - Electronic properties of hydrogen/fluorine adsorbed two-dimensional C568

T2 - A first-principles study

AU - Yang, Ying

AU - Zhang, Guoxuan

AU - Zhu, Yajie

AU - Peng, Xihong

AU - He, Li

N1 - Funding Information: This work is financially supported by the National Natural Science Foundation of China (Grant No. 62174134 and 51207128 ) and Shaanxi Innovation Capability Support Project (Grant No. 2021TD-25). The work was carried out at LvLiang Cloud Computing Center of China, and the calculations were performed on TianHe-2. Publisher Copyright: © 2022 Elsevier B.V.

PY - 2022/7

Y1 - 2022/7

N2 - Adjusting the electronic band structure of two-dimensional (2D) carbon-568 (C568) allotrope from indirect to direct can greatly expand its applications in photoelectric and optoelectronic fields. The electronic properties of C568 and the effects of surface functionalization are investigated by the first-principles density-functional theory calculations. The surface functionalization including hydrogenation/fluorination shows that the band gap of C568 can be tuned from indirect to direct under different H/F adsorption coverage. Meanwhile, the band gap of C568 is widened and the work function is enlarged gradually with the increasing coverage of H/F. The mechanism for such variation of electronic properties in C568 is analyzed by a detailed exploration of the electron charge density and wavefunction in this work.

AB - Adjusting the electronic band structure of two-dimensional (2D) carbon-568 (C568) allotrope from indirect to direct can greatly expand its applications in photoelectric and optoelectronic fields. The electronic properties of C568 and the effects of surface functionalization are investigated by the first-principles density-functional theory calculations. The surface functionalization including hydrogenation/fluorination shows that the band gap of C568 can be tuned from indirect to direct under different H/F adsorption coverage. Meanwhile, the band gap of C568 is widened and the work function is enlarged gradually with the increasing coverage of H/F. The mechanism for such variation of electronic properties in C568 is analyzed by a detailed exploration of the electron charge density and wavefunction in this work.

KW - Band gap

KW - C Carbon allotrope

KW - First-principles

KW - Fluorination

KW - Hydrogenation

KW - Work function

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DO - 10.1016/j.surfin.2022.102067

M3 - Article

AN - SCOPUS:85131125906

SN - 2468-0230

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JO - Surfaces and Interfaces

JF - Surfaces and Interfaces

M1 - 102067

ER -

Electronic properties of hydrogen/fluorine adsorbed two-dimensional C568: A first-principles study

Abstract

Keywords

ASJC Scopus subject areas

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