Theoretical insight into the electronic, optical, and photocatalytic properties and quantum capacitance of Sc2CT2 (T = F, P, Cl, Se, Br, O, Si, S, OH) MXenes

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

doi:10.1016/j.vacuum.2022.111615

Cited by 18 publications

(9 citation statements)

References 44 publications

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“…The results show, V 2 NT 2 (T=O, S, Se, and Te) monolayers exhibit significant absorption in the visible spectrum while pristine V 2 N MXene exhibit great absorption in the UV region of the optical spectrum. Low values of reflectivity (0.03 and 0.07) in the visible region and better absorption in the visible region were observed as compared to the pristine V 2 N MXene and previously reported studies [28,31].…”

supporting

confidence: 72%

“…In another study [31], the electronic, optical and photocatalytic properties of functionalized According to the findings, the addition of (S, Br, Cl and F) groups causes the transformation from metal to IDBG semiconductor, whereas incorporation of O, OH causes the transition from metal to DBG semiconductor. The OH terminated Sc 2 C can be employed to improve the power efficiency of optoelectronic devices because of its low work function.…”

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confidence: 96%

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Theoretical investigation of the optical and electronic properties of surface engineered V ₂ N MXene

Saharan,

Ghanekar,

Meena

2023

Phys. Scr.

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In this work, density functional theory is utilized to explore the impact of surface adsorption of (O, S, Se and Te) on the structural, electronic and optical properties of two-dimensional vanadium nitride (V2N) MXene and the results are compared with pristine V2N MXene. Our calculations show that V2NSe2 MXene has the most stable structure among all the studied structures. Adsorption energy computations reveal that all terminal groups on the surface of the pristine V2N tightly attach to the V atoms. A metallic to semiconductor transition is observed in all the considered V2NT2 (T= O, S, Se and Te) MXene structures. Among them, oxygen, selenium and tellurium adsorbed V2N shows a direct bandgap of 0.45, 0.86 and 0.53 eV, respectively. However, in case of sulphur adsorbed V2N MXene, an indirect bandgap of 1.19 eV is observed. This study also reports the effect of surface adsorption on the optical properties and dielectric of V2NT2 (T= O, S, Se and Te). The results reveal a larger absorption in visible region as well as in ultraviolet region for all the computed structures except oxygen adsorbed V2N MXene as compared to pristine V2N MXene monolayer, which indicates the significance of surface adsorption on the optical properties of the studied MXene. Additionally, a very low reflectivity has been seen in all the V2NT2 MXene structures as compared to pristine V2N . Our findings demonstrate the potential of these surface adsorbed V2N MXene materials in novel light-electron conversion devices.

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supporting

confidence: 72%

mentioning

confidence: 96%

Theoretical investigation of the optical and electronic properties of surface engineered V ₂ N MXene

Saharan,

Ghanekar,

Meena

2023

Phys. Scr.

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“…There is also an exception for Sc 2 C MXene with other functional groups as well. The maximum differential C Q of Sc 2 CSi 2 with T of P, Cl, Se, and Si is higher than that of monolayer Sc 2 C in both aqueous and organic electrolytes (Figure C) …”

Section: Mxenementioning

confidence: 99%

“…Copyright 2021 IOP Publishing, Ltd. Theoretical quantum capacitance of (B) functionalized Ti 2 C and Nb 2 C MXenes, 94 (C) functionalized SC 2 C MXene with different termination groups, 95 (D) MXene with a F-terminated group, 96 and (E) V 2 C and Mo 2 C MXenes with respect to the number of layers. Data for panels B–E are either taken from the text/table or extracted from the corresponding references using the WebPlotDigitizer software authored by Ankit Rohatgi.…”

Section: Mxenementioning

confidence: 99%

Quantum Capacitance of Two-Dimensional-Material-Based Supercapacitor Electrodes

Ghosh,

Behera,

Mishra

et al. 2023

Energy Fuels

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Electrochemical energy storage technology has emerged as one of the most viable solutions to tackle the challenge of fossil-fuel-based technology and associated global pollution. Supercapacitors are widely used for high-power applications, and there is tremendous ongoing effort to make them useful for high-energy storage applications. While electrode materials of supercapacitors play a central role in charge storage performance, insights into the contribution from different charge storage mechanisms are crucial from both fundamental and applied aspects. In this context, apart from the electric double layer and fast redox reaction at/near the surface, another pronounced contribution from the electrode is quantum capacitance (C Q). Here, the origin of C Q, how it contributes to the total capacitance, the possible strategies to improve it, and the state-of-art C Q of electrode materials, including carbon, two-dimensional materials, and their composites, are discussed. Although most of the studies on quantifying C Q are theoretical, some case studies on experimental measurements using standard electrochemical techniques are summarized. With an overview and critical analysis of theoretical studies on quantum capacitance of electrode materials, this review critically examines the supercapacitor design strategies, including choosing the right materials and electrolytes. These insights are also relevant to other types of clean energy storage technologies, including metal-ion capacitors and batteries.

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“…[45] Cr 2 CO 2 is a candidate for electrode material of Mg-ion battery with the maximum capacity of 878.721 mAh g −1 [46] Cr 2 CO 2 also has many exceptional properties, and is a cathode material for Li-ion and non-Li ion (Na and Ca) battery. [47] Sc 2 CO 2 is a semiconductor with the band gap of 1.85 eV, [48] and has potential applications in gas sensor, [49] photocatalytic water splitting, [50] electrode material. [51] Sc 2 CO 2 is a cathode material in aqueous system and ionic/organic system.…”

Section: Introductionmentioning

confidence: 99%

Novel Structural and Electronic Properties, Magnetic Anisotropy and Quantum Capacitance of Cr_2/3Sc_1/3CO₂ I‐Mxene

Liu,

Li,

Zhang

et al. 2023

Adv Quantum Tech

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MXene is widely used as electrode material because of its excellent performance. A new branch, i‐MXene is recently synthesized and confirmed to have superior performance. Density functional theory is used to investigate the structural and electronic properties, magnetic anisotropy and quantum capacitance of Cr2/3Sc1/3CO2 i‐MXene. The results indicate that the three models are stable and have magnetism, which originates from Cr‐d states. Cr2/3Sc1/3CO2 has higher work function and can be used as hole injection electrode. Model 2 prefers in‐plane as the magnetic easy direction, while the magnetic easy‐axis of model 3 is out‐of‐plane. The three models of Cr2/3Sc1/3CO2 are all suitable for anode material in whole voltage. Quantum capacitance, surface storage charges and electrode types at 233, 300, and 353 K are also investigated.

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Theoretical insight into the electronic, optical, and photocatalytic properties and quantum capacitance of Sc2CT2 (T = F, P, Cl, Se, Br, O, Si, S, OH) MXenes

Cited by 18 publications

References 44 publications

Theoretical investigation of the optical and electronic properties of surface engineered V ₂ N MXene

Theoretical investigation of the optical and electronic properties of surface engineered V ₂ N MXene

Quantum Capacitance of Two-Dimensional-Material-Based Supercapacitor Electrodes

Novel Structural and Electronic Properties, Magnetic Anisotropy and Quantum Capacitance of Cr_2/3Sc_1/3CO₂ I‐Mxene

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Theoretical insight into the electronic, optical, and photocatalytic properties and quantum capacitance of Sc2CT2 (T = F, P, Cl, Se, Br, O, Si, S, OH) MXenes

Cited by 18 publications

References 44 publications

Theoretical investigation of the optical and electronic properties of surface engineered V 2 N MXene

Theoretical investigation of the optical and electronic properties of surface engineered V 2 N MXene

Quantum Capacitance of Two-Dimensional-Material-Based Supercapacitor Electrodes

Novel Structural and Electronic Properties, Magnetic Anisotropy and Quantum Capacitance of Cr2/3Sc1/3CO2 I‐Mxene

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Product

Resources

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Theoretical investigation of the optical and electronic properties of surface engineered V ₂ N MXene

Theoretical investigation of the optical and electronic properties of surface engineered V ₂ N MXene

Novel Structural and Electronic Properties, Magnetic Anisotropy and Quantum Capacitance of Cr_2/3Sc_1/3CO₂ I‐Mxene