Exploring the performance of pristine and defective silicene and silicene-like XSi3 (X= Al, B, C, N, P) sheets as supercapacitor electrodes: A density functional theory calculation of quantum capacitance

Momeni, Mohammad Jafar; Mousavi-Khoshdel, Morteza; Leisegang, Tilmann

doi:10.1016/j.physe.2020.114290

Cited by 19 publications

(14 citation statements)

References 36 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…However, the C Q of germanene-based electrodes materials for supercapacitors has not been fully studied. In the application process and/or growth conditions, the introduction of vacancy defects [ 32 , 33 , 34 ], doping/co-doping [ 35 , 36 , 37 , 38 , 39 , 40 , 41 ], and adsorbents [ 42 , 43 ] could alter the electronic structure, thereby affecting the quantum capacitance. Furthermore, the randomness of defects/doping had an influence on the electronic and transport properties, for example, edge defects have an effect on the transport gap [ 44 , 45 ].…”

Section: Introductionmentioning

confidence: 99%

First-Principles Density Functional Theory Study of Modified Germanene-Based Electrode Materials

Xue

She

et al. 2021

Materials

View full text Add to dashboard Cite

Germanene, with a wrinkled atomic layer structure and high specific surface area, showed high potential as an electrode material for supercapacitors. According to the first-principles calculation based on Density Functional Theory, the quantum capacitance of germanene could be significantly improved by introducing doping/co-doping, vacancy defects and multilayered structures. The quantum capacitance obtained enhancement as a result of the generation of localized states near the Dirac point and/or the movement of the Fermi level induced by doping and/or defects. In addition, it was found that the quantum capacitance enhanced monotonically with the increase of the defect concentration.

show abstract

Section: Introductionmentioning

confidence: 99%

First-Principles Density Functional Theory Study of Modified Germanene-Based Electrode Materials

Xue

She

et al. 2021

Materials

View full text Add to dashboard Cite

show abstract

“…[106][107][108] Similar chemical doping (e.g., B, P, S, and F) was also investigated to enhance the power performance via improving the surface pseudocapacitance [109] and quantum capacitance, [110] regulating interface compatibility, [109] enlarging potential window and so on. [111][112][113][114][115][116][117][118][119][120][121][122][123][124][125][126] Like in the case of graphene, chemical doping of other 2D materials can also regulate the energy storage performance.…”

Section: Chemical Doping and Functionalizationmentioning

confidence: 99%

“…There are several ways that chemical doping could offer to contribute to the improvement in energy storage performance, including the pseudocapacitance (with new redox active center), boosted charge mobility and DOS at the Fermi level (e.g., charge charrier density, the C q in Equations (2) and (3), a new gap to give quantum capacitance ( C tot increased, Equation (2)), the increased interlayer spacing to improve ion accessibility and C dielec ( C tot increased, Equation (2)), the enhanced stability, and the newly formed charge injection to improve binding ability with ions (reducing the d in Equation (1)). [ 101–126 ] A quick instance is O functional groups on graphene's surface, which offer additional pseudocapacitance. Nevertheless, these O‐functionalized groups are generally unstable, reducing the charge mobility of graphene.…”

Section: Engineering 2d Materials For Supercapacitor Applicationsmentioning

confidence: 99%

“…[ 106–108 ] Similar chemical doping (e.g., B, P, S, and F) was also investigated to enhance the power performance via improving the surface pseudocapacitance [ 109 ] and quantum capacitance, [ 110 ] regulating interface compatibility, [ 109 ] enlarging potential window and so on. [ 111–126 ]…”

Section: Engineering 2d Materials For Supercapacitor Applicationsmentioning

confidence: 99%

See 1 more Smart Citation

Engineering 2D Materials: A Viable Pathway for Improved Electrochemical Energy Storage

Lin

Chen

Liu

et al. 2020

Advanced Energy Materials

View full text Add to dashboard Cite

Figure 1. a) The Ragone plots showing specific power against specific energy of traditional supercapacitors and electrochemical batteries. The arrows show the trends toward greater specific power for batteries and specific energy for supercapacitors. The time constant represents the charge/discharge rate. LTO: lithium titanium oxide. Reproduced with permission. [4] Copyright 2020, Springer Nature. b) Carrier mobility of some 2D materials. [41-53] c) A schematic diagram showing graphene nanoribbon with armchair and zigzag edges. The-C-OH and-CH terminated zigzag edges have similar band structure, while the-CH 2 , C=O, and C 2 O terminated zigzag edges are all metallic. d) Comparison of the areal capacitance values between graphene plane, armchair, and zigzag edges, with and without considering the SASA. e) A schematic diagram showing the synthesis route of full zigzag graphene nanoribbon. The U-shaped monomer 1 and the monomer 1a were designed for the synthesis. Reproduced with permission. [60] Copyright 2016, Springer Nature. f,g) High-resolution transmission electron microscopy (HRTEM) images of activated graphene sheets with f) wrinkled surface and g) pentagon-heptagon structure. Reproduced with permission.

show abstract

“…Point defects [29], such as atomic vacancies, are unavoidable in MXenes because of their harsh preparation conditions [30]. Many materials have been investigated for defects, such as silicene, MoS 2 and TiO 2 , all of which are examples of defects improving the practical applications of materials in the optoelectronic device field [31][32][33].…”

mentioning

confidence: 99%

The effect of vacancy defect on quantum capacitance, electronic and magnetic properties of Sc₂CF₂ monolayer

Cui

et al. 2021

Int J of Quantum Chemistry

View full text Add to dashboard Cite

Two-dimensional (2D) MXene materials have attracted much attention in recent years because of their excellent properties. In this paper, we theoretically investigated the quantum capacitance, electronic and optical properties of pristine Sc 2 CF 2 and the vacancy-doping Sc 2 CF 2 monolayers by first principles calculations. Pristine Sc 2 CF 2 is the most stable structure among the four investigated systems according to the analysis of binding energy, and the introduction of vacancy does not improve the stability of the system. The introduction of vacancy produced the defect energy levels, which pass through the Fermi energy level and result in the semiconductormetal transition. For Pristine Sc 2 CF 2 , the introduction of V Sc results in the strong magnetism with 1.0 μ B , which is mainly from the contribution of C-p z , Sc-d z2 , Sc-d xz states. The analysis of optical properties indicates that the introduction of the vacancy not only makes the system more sensitive to the infrared light, but also improves the reflectivity, especially in the infrared region. The introduction of vacancy improves the C diff of the systems at 0 V, and drastically increases the maximum C int of the vacancy-doping systems. Charge transfer is further explored. K E Y W O R D S electronic properties, first-principle calculations, optical properties, Sc 2 CF 2 MXene, vacancy defect 1 | INTRODUCTION With the rapid development of science and technology, the discovery of new functional materials plays an increasingly prominent role in scientific research [1]. Two-dimensional materials have attracted more and more attention because of their different characteristics from other materials [2]. Compared with other materials, 2D materials have superior electronic structure and physical properties [3]. 2D materials are proposed with the successful separation of graphene in 2004 [4, 5]. Some other 2D materials were later discovered, such as transition metal dichalcogenides (TMDs) [6] and layered double hydroxides (LDHs) [7]. The excellent properties of these materials make them show potential applications in energy storage [8], adsorption [9], catalysis [10,11], photoelectricity [12] and so on. However, there are some shortcomings in the practical application of these materials. Monolayer graphene has high carrier mobility, large specific surface area, excellent mechanical strength [13], but the characteristics of zero bandgap of graphene hinders its applications in nanoelectronics and optoelectronic devices [14]. Although MoS 2 (TMDs) has good semiconductor properties, the low carrier mobility cannot meet the requirements of high-speed electronic devices [15]. Therefore, it is necessary to design or find other materials with excellent properties to satisfy the requirement of electronic devices.MXene, a new large family of 2D materials, was exfoliated from ternary layered transition metal carbides and nitrides MAX (M n + 1 AX n , n = 1-3) phases by etching the intercalated "A" layers, where M represents a transition metal, X is a carbon or nitroge...

show abstract

Exploring the performance of pristine and defective silicene and silicene-like XSi3 (X= Al, B, C, N, P) sheets as supercapacitor electrodes: A density functional theory calculation of quantum capacitance

Cited by 19 publications

References 36 publications

First-Principles Density Functional Theory Study of Modified Germanene-Based Electrode Materials

First-Principles Density Functional Theory Study of Modified Germanene-Based Electrode Materials

Engineering 2D Materials: A Viable Pathway for Improved Electrochemical Energy Storage

The effect of vacancy defect on quantum capacitance, electronic and magnetic properties of Sc₂CF₂ monolayer

Contact Info

Product

Resources

About

Exploring the performance of pristine and defective silicene and silicene-like XSi3 (X= Al, B, C, N, P) sheets as supercapacitor electrodes: A density functional theory calculation of quantum capacitance

Cited by 19 publications

References 36 publications

First-Principles Density Functional Theory Study of Modified Germanene-Based Electrode Materials

First-Principles Density Functional Theory Study of Modified Germanene-Based Electrode Materials

Engineering 2D Materials: A Viable Pathway for Improved Electrochemical Energy Storage

The effect of vacancy defect on quantum capacitance, electronic and magnetic properties of Sc2CF2 monolayer

Contact Info

Product

Resources

About

The effect of vacancy defect on quantum capacitance, electronic and magnetic properties of Sc₂CF₂ monolayer