Sensing behavior of Cu-embedded C3N monolayer upon dissolved gases in transformer oil: a first-principles study

Cao Wen; Liu Chunmei; Jia Pengfei; Cui Hao

doi:10.1007/s42823-020-00179-1

Sensing behavior of Cu-embedded C3N monolayer upon dissolved gases in transformer oil: a first-principles study

Carbon Letters
Abbr : Carbon Lett.
2021, 31(3), pp.489-496
DOI : 10.1007/s42823-020-00179-1
Publisher : Korean Carbon Society
Research Area : Natural Science > Natural Science General > Other Natural Sciences General
Received : May 20, 2020
Accepted : August 19, 2020
Published : June 1, 2021

Cao Wen ¹, Liu Chunmei ¹, Jia Pengfei ², Cui Hao ³

¹Southwest University of Science and Technology
²Southwest University
³Chongqing University

Accredited

ABSTRACT

Using frst-principles theory, this work investigated the Cu-doping behavior on the N-vacancy of the C3N monolayer and simulated the adsorption performance of Cu-doped C3N (Cu–C3N) monolayer upon two dissolved gases (H2 and C2H2). The calculations meant to explore novel candidate for sensing application in the feld of electrical engineering evaluating the operation status of the transformers. Our results indicated that the Cu dopant could be stably anchored on the N- vacancy with the Eb of − 3.65 eV and caused a magnetic moment of 1 μB. The Cu–C3N monolayer has stronger performance upon C2H2 adsorption than H2 give the larger Ead, QT and change in electronic behavior. The frontier molecular orbital (FMO) theory indicates that Cu–C3N monolayer has the potential to be applied as a resistance-type sensor for detection of such two gases, while the work function analysis evidences its potential as a feld-efect transistor sensor as well. Our work can bring benefcial information for exploration of novel sensing material to be applied in the feld of electrical engineering, and provide guidance to explore novel nano-sensors in many felds.

KEYWORDS

Transformer oil · Dissolved gases · Cu–C3N monolayer · First-principles theory 1 Introduction Two-dimensional (2D) nanomaterials very recently arouse remarkable attention in the scientific community to be explored as the next-generation electronic devices [1, 2]. Given the natural 0 bandgap property of graphene that limits its application in nano-electronics [3], C3N, InN and h-BN with graphene-like structure and superior physicochemical properties are explored as new candidates [4–6]. When interacting with gas species, these novel 2D buddies are reported with modulated electronic property and admirable chemical reactivity with

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Carbon Letters 2023 KCI Impact Factor : 1.35 KCI-WoS Impact Factor : 6.04

Sensing behavior of Cu-embedded C3N monolayer upon dissolved gases in transformer oil: a first-principles study

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This is the result of checking the information with the same ISSN, publication year, volume, and start page between the WoS and the KCI journals. (as of 2024-07-27)

Total Citation Counts(KCI+WOS) (2) This is the number of times that the duplicate count has been removed by comparing the citation list of WoS and KCI.

Scopus Citation Counts (1) This is the result of checking the information with the same ISSN, publication year, volume, and start page between articles in KCI and the SCOPUS journals. (as of 2024-10-01)

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Carbon Letters 2023 KCI Impact Factor : 1.35 KCI-WoS Impact Factor : 6.04

Sensing behavior of Cu-embedded C3N monolayer upon dissolved gases in transformer oil: a first-principles study

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WoS Citation Counts (2) This is the result of checking the information with the same ISSN, publication year, volume, and start page between the WoS and the KCI journals. (as of 2024-07-27)

Total Citation Counts(KCI+WOS) (2) This is the number of times that the duplicate count has been removed by comparing the citation list of WoS and KCI.

Scopus Citation Counts (1) This is the result of checking the information with the same ISSN, publication year, volume, and start page between articles in KCI and the SCOPUS journals. (as of 2024-10-01)

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