Computational study of intrinsic defects on the electronic properties and quantum capacitance of Sc2CF2 monolayer

Cui, Xing-Hao; Li, Xiao‐Hong; Zhang, Rui-Zhou; Cui, Hong‐Ling; Yan, Hai-Tao

doi:10.1016/j.surfin.2022.102193

Cited by 2 publications

(2 citation statements)

References 36 publications

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“…For 5d transition metal dopants, the maximum C Q is 1833.15 μF/cm 2 (0.48 V) in the Re-doped system. Cui et al also studied the geometry, electronic properties, and C Q of Sc 2 CF 2 with intrinsic defects [ 113 ]. They found that the C Q fluctuations are more pronounced for systems with defects.…”

Section: Research Progress Of 2d Electrode Materials For Edlcsmentioning

confidence: 99%

Theoretical Studies on the Quantum Capacitance of Two-Dimensional Electrode Materials for Supercapacitors

et al. 2023

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In recent years, supercapacitors have been widely used in the fields of energy, transportation, and industry. Among them, electrical double-layer capacitors (EDLCs) have attracted attention because of their dramatically high power density. With the rapid development of computational methods, theoretical studies on the physical and chemical properties of electrode materials have provided important support for the preparation of EDLCs with higher performance. Besides the widely studied double-layer capacitance (CD), quantum capacitance (CQ), which has long been ignored, is another important factor to improve the total capacitance (CT) of an electrode. In this paper, we survey the recent theoretical progress on the CQ of two-dimensional (2D) electrode materials in EDLCs and classify the electrode materials mainly into graphene-like 2D main group elements and compounds, transition metal carbides/nitrides (MXenes), and transition metal dichalcogenides (TMDs). In addition, we summarize the influence of different modification routes (including doping, metal-adsorption, vacancy, and surface functionalization) on the CQ characteristics in the voltage range of ±0.6 V. Finally, we discuss the current difficulties in the theoretical study of supercapacitor electrode materials and provide our outlook on the future development of EDLCs in the field of energy storage.

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Section: Research Progress Of 2d Electrode Materials For Edlcsmentioning

confidence: 99%

Theoretical Studies on the Quantum Capacitance of Two-Dimensional Electrode Materials for Supercapacitors

et al. 2023

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“…From the CA measurements, it is possible to calculate the surface free energy by using different methodologies. We have used the method based on the Young–Dupre theory that was later improved by van Oss, Chaudhury, and Good. − More details of the method are found in the Supporting Information. In this work, the CA measurements were carried out at room temperature and ambient humidity using a pocket goniometer PG2 (FIBRO system) .…”

Section: Experimental Partmentioning

confidence: 99%

Dewetting Effects in Poly(vinylidene fluoride-trifluoroethylene) Thin Films on Poly(3-hexylthiophene) Substrates

Cui

Rebollar

Ezquerra

et al. 2023

ACS Appl. Polym. Mater.

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Bilayers of ferroelectric polymers [poly(vinylidene fluoridetrifluoroethylene), PVDF-TrFE] on semiconducting poly(3-hexylthiophene) (P3HT) substrates have been prepared by sequential spin coating. When creating thin layers of PVDF-TrFE from its solution in methyl ether ketone (MEK), they exhibit dewetting in the form of holes for thicker P3HT substrates, whereas they form continuous layers on thinner P3HT substrates. The dispersive and polar components of the surface tension of the different P3HT substrates were obtained through contact angle measurements. An estimation of the shape of the disjoining pressure as a function of thickness of a liquid film of MEK on top of the different P3HT substrates was obtained. Through these estimations, we observe that the stability region for continuous film formation shifts toward higher thicknesses for the samples where experimentally the holes are observed. This work provides understanding on the mechanism of stable film formation and effective tools to control the formation of holes, in functional polymer bilayers, of special importance in the fabrication of organic thin film-based devices.

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Computational study of intrinsic defects on the electronic properties and quantum capacitance of Sc2CF2 monolayer

Cited by 2 publications

References 36 publications

Theoretical Studies on the Quantum Capacitance of Two-Dimensional Electrode Materials for Supercapacitors

Theoretical Studies on the Quantum Capacitance of Two-Dimensional Electrode Materials for Supercapacitors

Dewetting Effects in Poly(vinylidene fluoride-trifluoroethylene) Thin Films on Poly(3-hexylthiophene) Substrates

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