Biaxial strain tunable electronic properties, photocatalytic properties and quantum capacitance of Sc2CO2 MXenes

Hou, Lei-Lei; Li, Jinhua; Cui, Chang-Chang; Li, Xiao‐Hong; Zhang, Rui-Zhou; Cui, Hong‐Ling

doi:10.1016/j.vacuum.2023.112016

Cited by 9 publications

(8 citation statements)

References 45 publications

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“…The band gap at 14% strain is 1.22 eV. Compared the previous work [49], we note that the bandgap is not so sensitive to uniaxial compressive strain.…”

Section: Strain Effect On the Band Structurecontrasting

confidence: 45%

“…show that the CBM of Sc 2 CO 2 under strains from À7% to 12% within the whole pH range and under À10% uniaxial strain with the pH scope of 0-9.05 are larger than that of H + /H [49], we note that the capacity of uniaxial strain to engineer photocatalytic properties is not so stronger than that of biaxial strain. QC of 2D electrode materials are obtained according to Reference [62].…”

Section: F I G U Ementioning

confidence: 66%

“…Therefore, the following calculations only consider the case within the elastic tensile strain limit. Sc 2 CO 2 under uniaxial strain withstands the less stress and smaller tensile strain when compared with Sc 2 CO 2 under biaxial strain [49], but it has much larger stress when compared with Hf 2 CO 2 [54] and Sc 2 CF 2 [55]. Figure 2B presents the binding energy under uniaxial strains.…”

Section: Structural Propertiesmentioning

confidence: 99%

“…Our previous work [49] explored the biaxial strain on electronic properties, quantum capacitance of Sc 2 CO 2 . Considering the different modulation of biaxial and uniaxial strains, we investigate the electronic and photocatalytic properties, quantum capacitance of Sc 2 CO 2 under uniaxial strain by density functional theory (DFT).…”

mentioning

confidence: 99%

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Electronic properties, quantum capacitance and photocatalyst for water splitting of Sc₂CO₂ MXene under uniaxial strain

Li,

Hou

et al. 2023

Int J of Quantum Chemistry

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MXenes have wide applications because of the structural flexibility and compositional diversity. Quantum capacitance, electronic and photocatalytic properties of Sc2CO2 monolayer under uniaxial strains are investigated by first‐principles calculation. Sc2CO2 monolayer can withstand stress up to 13.96 N/M and about 14% tensile uniaxial strain limit. Sc2CO2 undergoes a transition from semiconductor to metal at −15% uniaxial strain. Sc2CO2 under uniaxial strains are only used for the water reduction at pH = 0. Sc2CO2 under uniaxial strains of −10%, −7%, −3%, 0%, and 4% within the appropriate pH scope are potential photocatalysts for water redox reaction. Sc2CO2 with −15% uniaxial strain is promising anode material, and Sc2CO2 with tensile uniaxial strain is more potential cathode material. Wide voltage improves the top quantum capacitance at negative bias under uniaxial strain and keeps the type of electrode materials. Quantum capacitance of Sc2C with mixed termination (Sc2CO0.59F1.19(OH)0.22) under uniaxial strain is explored. The introduction of uniaxial strain and mixed termination has little effect on the electrode type of Sc2CO2 MXene.

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“…The band gap at 14% strain is 1.22 eV. Compared the previous work [49], we note that the bandgap is not so sensitive to uniaxial compressive strain.…”

Section: Strain Effect On the Band Structurecontrasting

confidence: 45%

Section: F I G U Ementioning

confidence: 66%

Section: Structural Propertiesmentioning

confidence: 99%

mentioning

confidence: 99%

See 2 more Smart Citations

Electronic properties, quantum capacitance and photocatalyst for water splitting of Sc₂CO₂ MXene under uniaxial strain

Li,

Hou

et al. 2023

Int J of Quantum Chemistry

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“…[51] Sc 2 CO 2 is a cathode material in aqueous system and ionic/organic system. [52] Inspired by the improved performance of i-MXene phase, in this work, we investigate the structural, electronic properties and quantum capacitance of (Cr 2/3 Sc 1/3 ) 2 CO 2 i-MXene by density functional theory (DFT). Electrode type at different temperatures are also evaluated.…”

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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The effect of biaxial strain on the electronic properties, quantum capacitance and diffusion of Li adsorption on Sc2CO2 MXene

Li,

Cui,

Zhang

et al. 2023

Journal of Energy Storage

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Biaxial strain tunable electronic properties, photocatalytic properties and quantum capacitance of Sc2CO2 MXenes

Cited by 9 publications

References 45 publications

Electronic properties, quantum capacitance and photocatalyst for water splitting of Sc₂CO₂ MXene under uniaxial strain

Electronic properties, quantum capacitance and photocatalyst for water splitting of Sc₂CO₂ MXene under uniaxial strain

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

The effect of biaxial strain on the electronic properties, quantum capacitance and diffusion of Li adsorption on Sc2CO2 MXene

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Biaxial strain tunable electronic properties, photocatalytic properties and quantum capacitance of Sc2CO2 MXenes

Cited by 9 publications

References 45 publications

Electronic properties, quantum capacitance and photocatalyst for water splitting of Sc2CO2 MXene under uniaxial strain

Electronic properties, quantum capacitance and photocatalyst for water splitting of Sc2CO2 MXene under uniaxial strain

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

The effect of biaxial strain on the electronic properties, quantum capacitance and diffusion of Li adsorption on Sc2CO2 MXene

Contact Info

Product

Resources

About

Electronic properties, quantum capacitance and photocatalyst for water splitting of Sc₂CO₂ MXene under uniaxial strain

Electronic properties, quantum capacitance and photocatalyst for water splitting of Sc₂CO₂ MXene under uniaxial strain

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