Investigating the suitability of pristine and defective C3N monolayer as supercapacitor electrodes: DFT calculations

IF 1.6 3区物理与天体物理 Q3 PHYSICS, FLUIDS & PLASMAS High Energy Density Physics Pub Date : 2024-09-02 DOI:10.1016/j.hedp.2024.101154

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Abstract

The possibility of utilizing defected C₃N monolayers as the electrodes of supercapacitors (SCs) was investigated in the current study by performing DFT computations. A single-vacancy C₃N monolayer (SC₃NML), a double-vacancy C₃N monolayer (DC₃NM) and a pure C₃N monolayer (PC₃NML) were investigated. The charge plots, quantum capacitance (QC) and the density of state of SC₃NML, DC₃NM and PC₃NML were also studied. Based on the results, the QC of SC₃NML and DC₃NM at voltages between -0.80 and 0.80 V was more compared to the QC of PC₃NML. It was possible to use SC₃NML as a negative electrode and DC₃NM as a positive electrode, both of which were p-type semi-conductors. The stored charge in the SC₃NML and DC₃NM was higher compared to the stored charge in PC₃NML at voltages 0 to 0.8 V. The charge stored in DC₃NM was higher than the stored charge in SC₃NML and PC₃NML. Finally, DC₃NML layer can be regarded as an encouraging electrode for application in SCs.

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研究原始和缺陷 C3N 单层作为超级电容器电极的适用性：DFT 计算

本研究通过 DFT 计算探讨了利用有缺陷的 C3N 单层作为超级电容器 (SC) 电极的可能性。研究了单空位 C3N 单层（SC3NML）、双空位 C3N 单层（DC3NM）和纯 C3N 单层（PC3NML）。还研究了 SC3NML、DC3NM 和 PC3NML 的电荷图、量子电容（QC）和状态密度。结果表明，与 PC3NML 的量子电容相比，SC3NML 和 DC3NM 在-0.80 至 0.80 V 电压下的量子电容更大。可以使用 SC3NML 作为负极，DC3NM 作为正极，它们都是 p 型半导体。在电压为 0 至 0.8 V 时，SC3NML 和 DC3NM 中存储的电荷高于 PC3NML 中存储的电荷。最后，DC3NML 层可被视为一种令人鼓舞的电池电极。

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来源期刊

High Energy Density Physics PHYSICS, FLUIDS & PLASMAS-

CiteScore

4.20

自引率

6.20%

发文量

审稿时长

6-12 weeks

期刊介绍： High Energy Density Physics is an international journal covering original experimental and related theoretical work studying the physics of matter and radiation under extreme conditions. ''High energy density'' is understood to be an energy density exceeding about 1011 J/m3. The editors and the publisher are committed to provide this fast-growing community with a dedicated high quality channel to distribute their original findings. Papers suitable for publication in this journal cover topics in both the warm and hot dense matter regimes, such as laboratory studies relevant to non-LTE kinetics at extreme conditions, planetary interiors, astrophysical phenomena, inertial fusion and includes studies of, for example, material properties and both stable and unstable hydrodynamics. Developments in associated theoretical areas, for example the modelling of strongly coupled, partially degenerate and relativistic plasmas, are also covered.