Sensing behavior of Cu-embedded C 3 N monolayer upon dissolved gases in transformer oil: a first-principles study
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Carbon Letters https://doi.org/10.1007/s42823-020-00179-1
ORIGINAL ARTICLE
Sensing behavior of Cu‑embedded C3N monolayer upon dissolved gases in transformer oil: a first‑principles study Wen Cao1,2 · Chunmei Liu1 · Pengfei Jia2 · Hao Cui3,4 Received: 20 May 2020 / Revised: 28 July 2020 / Accepted: 19 August 2020 © Korean Carbon Society 2020
Abstract Using first-principles theory, this work investigated the Cu-doping behavior on the N-vacancy of the C 3N 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 field 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 field-effect transistor sensor as well. Our work can bring beneficial information for exploration of novel sensing material to be applied in the field of electrical engineering, and provide guidance to explore novel nano-sensors in many fields. 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 * Hao Cui [email protected] 1
School of Information Engineering, Southwest University of Science and Technology, Mianyang 621010, China
2
Fundamental Science on Nuclear Wastes and Environmental Safety Laboratory, Southwest University of Science and Technology, Mianyang 621010, China
3
College of Artificial Intelligence, Southwest University, Chongqing 400715, China
4
State Key Laboratory of Power Transmission Equipment and System Security and New Technology, Chongqing University, Chongqing 400044, China
chemical reactivity with gas molecules [7–9], which allows their applications as gas sensors in some typical fields. Specifically, C3N monolayer comprised by substituting two N atoms on a 2 × 2 graphene supercell is demonstrated with better gas adsorption behavior and higher carrier mobility compared with graphene [10, 11], indicating its strong potential for exploration of nanoscale gas-sensing de
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