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

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.

Graphical abstract

Keywords

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

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Declarations

The authors declare no competing interests and no conflicts.

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The online version contains supplementary material available at https://doi.org/10.15302/frontphys.2025.014211.

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