Yin She-Hui, Li Xiao-Hong, Zhang Rui-Zhou, Cui Hong-Ling
Physical Teaching and Research of Fundamental Teaching Section, Henan Polytechnic Institute, Nanyang 473000, China.
College of Physics and Engineering, Henan University of Science and Technology, Luoyang 471023, China.
ACS Omega. 2023 Jul 26;8(31):28608-28614. doi: 10.1021/acsomega.3c03102. eCollection 2023 Aug 8.
The modulation of electronic properties and quantum capacitance of ScCF under a perpendicular external E-field was investigated using density functional calculations for the potential application of nanoelectronics and nanophotonics. ScCF 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 ScCF have an indirect band gap. Sc-d, F-p, and C-p states are mainly responsible for the significant variation of the band gap. ScCF under an external E-field always keeps the character of a cathode material under the whole potential. Especially, ScCF under a negative external E-field is more suitable for the cathode material due to its much smaller ||/|| with much higher . The charge analysis is further performed.
为了纳米电子学和纳米光子学的潜在应用，利用密度泛函计算研究了垂直外部电场下ScCF的电子性质和量子电容的调制。在没有电场的情况下，ScCF具有0.959 eV的间接带隙。此外，它在正电场下经历半导体-金属转变，在负电场下经历半导体-绝缘体转变。施加负电场使ScCF具有间接带隙。Sc-d、F-p和C-p态是带隙显著变化的主要原因。外部电场下的ScCF在整个电位下始终保持阴极材料的特性。特别是，负外部电场下的ScCF由于其更小的||/||和更高的，更适合作为阴极材料。进一步进行了电荷分析。
