Strain-tunable electronic properties and quantum capacitance of ScHfCO<sub>2</sub> MXene as supercapacitor electrodes

doi:10.15302/frontphys.2025.014211

Front. Phys.

2025, Vol. 20

Issue (1) : 14211 https://doi.org/10.15302/frontphys.2025.014211

Strain-tunable electronic properties and quantum capacitance of ScHfCO₂ MXene as supercapacitor electrodes

Hui Ding¹, Xiao-Hong Li^1,^2,³(

), Rui-Zhou Zhang¹, Hong-Ling Cui¹

¹. College of Physics and Engineering, Henan University of Science and Technology, Luoyang 471023, China
². Provincial and Ministerial Co-construction of Collaborative Innovation Center for Non-ferrous Metal New Materials and Advanced Processing Technology, Luoyang 471023, China
³. Longmen Laboratory, Luoyang 471023, China

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Abstract

MXenes have wide applications in energy storage devices because of their compositional diversity. Electronic and optical properties, Bader charge and quantum capacitance of Janus ScHfCO₂ MXene under biaxial strain are studied by density functional theory (DFT). The substitution of Hf atoms induces the decrease of the band gap of ScHfCO₂, which changes from direct semiconductor into indirect semiconductor. Band gap generally increases with the increase of the tensile strain because of the blueshift of Sc-d and Hf-d orbits, and ScHfCO₂ changes to M→K indirect semiconductor at $+$ 5% strain. ScHfCO₂ under strains from −5% to $+$ 4% maintains the indirect bandgap characteristics. The appearance of built-in electric field in ScHfCO₂ under strain improves the charge redistribution across Janus layer. ScHfCO₂ under compressive strain has better conductivity than ScHfCO₂ under tensile strain. ScHfCO₂ under strains are all promising cathode materials. Larger voltage improves the character of cathode materials because of their much larger |Q_c| when compared with those at aqueous system.

Keywords Janus MXene electronic properties quantum capacitance density functional theory charge transfer

Corresponding Author(s): Xiao-Hong Li

Just Accepted Date: 11 September 2024 Issue Date: 14 October 2024

Cite this article:

Hui Ding,Xiao-Hong Li,Rui-Zhou Zhang, et al. Strain-tunable electronic properties and quantum capacitance of ScHfCO₂ MXene as supercapacitor electrodes[J]. Front. Phys. , 2025, 20(1): 14211.

URL:

https://academic.hep.com.cn/fop/EN/10.15302/frontphys.2025.014211
https://academic.hep.com.cn/fop/EN/Y2025/V20/I1/14211

Fig.1 Four possible configurations of ScHfCO₂: model I (a), model II (b), model III (c) and model IV (d). Purple, green, brown, and red represent scandium, hafnium, carbon, and oxygen atoms, respectively.

System	a (Å)	$d S c 4 − C 4$ (Å)	$d H f 4 − C 4$ (Å)	$d S c 4 − O 8$ (Å)	$d H f 4 − O 8$ (Å)

Sc₂CO₂	6.850	2.200	−	2.094	−
Hf₂CO₂	6.442	−	2.363	−	2.133
ScHfCO₂	6.653	2.250	2.293	2.075	2.106

Tab.1 Calculated lattice constants (Å), related bond lengths (Å) for Sc₂CO₂, Hf₂CO₂, and ScHfCO₂.

Fig.2 Atomic label (a), bond lengths (b) and binding energy (c) of ScHfCO₂ under strain.

Fig.3 Band structures of Sc₂CO₂ (a) and ScHfCO₂ (b) monolayers.

Fig.4 Band structures of ScHfCO₂ monolayer under biaxial strain.

Fig.5 Band gap (a) and variation of VBM and CBM (b) of ScHfCO₂ under strain.

Fig.6 PDOS diagram of ScHfCO₂ under 0%, ?3%, ?5%, +3%, and +5% strains.

Fig.7 Differential charge density (a?d) and Bader charge (e) of ScHfCO₂ under strains. Yellow denotes charge accumulation, cyan denotes charge depletion.

Fig.8 Work function of ScHfCO₂ MXene under strain.

Fig.9 The electrostatic potential energy Φ (a) and its difference ΔΦ (b) of ScHfCO₂ under strain.

Fig.10 The dielectric constant (a?d) and absorption coefficient (e, f) of ScHfCO₂ under strain.

Fig.11 The C_diff (a, b) and Q (c, d) of ScHfCO₂ monolayer under biaxial strains.

Tab.2 Q_a, Q_c, and |Q_a|/|Q_c| of ScHfCO₂ under strains. All systems are cathode materials.

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