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• W4385319215 abstract "The modulation of electronic properties and quantum capacitance of Sc2CF2 under a perpendicular external E-field was investigated using density functional calculations for the potential application of nanoelectronics and nanophotonics. Sc2CF2 has an indirect band gap of 0.959 eV without an E-field. Furthermore, it undergoes a semiconducting-metallic transition under a positive E-field and a semiconductor-insulator transition under a negative E-field. The application of the negative E-field makes Sc2CF2 have an indirect band gap. Sc-d, F-p, and C-p states are mainly responsible for the significant variation of the band gap. Sc2CF2 under an external E-field always keeps the character of a cathode material under the whole potential. Especially, Sc2CF2 under a negative external E-field is more suitable for the cathode material due to its much smaller |Qp|/|Qn| with much higher Qn. The charge analysis is further performed." @default.
• W4385319215 created "2023-07-28" @default.
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• W4385319215 date "2023-07-26" @default.
• W4385319215 modified "2023-09-26" @default.
• W4385319215 title "External Electric Field-Induced the Modulation of the Band Gap and Quantum Capacitance of F-Functionalized Two-Dimensional Sc₂C" @default.
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• W4385319215 doi "https://doi.org/10.1021/acsomega.3c03102" @default.
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• W4385319215 hasPublicationYear "2023" @default.
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