论文标题

表面官能团在NB $ _2 $ C-MXENE中的作用:实验和密度功能理论计算

Role of surface functional groups to superconductivity in Nb$_2$C-MXene: Experiments and density functional theory calculations

论文作者

Wang, Kai, Jin, Haolin, Li, Hongye, Mao, Zhongquan, Tang, Lingyun, Huang, Dan, Liao, Ji-Hai, Zhang, Jiang

论文摘要

最近发现的NB $ _2 $ _2 $ C-MXENE中的表面组依赖性超导性,该方法引起了广泛的关注。但是,关于NB $ _2 $ C-MXENE具有功能F组(NB $ _2 $ _2 $ cf $ _X $)的超导性,实验和理论研究中有一些矛盾的结果。在此,我们系统地对NB $ _2 $ _2 $ C-MXENE中的超导性进行了实验和理论调查,并与CL功能组(NB $ _2 $ CCL $ _X $)和NB $ _2 $ _2 $ CF $ _X $。 MEISSNER效应和零电阻率的实验结果证明,NB $ _2 $ CCLX与过渡温度(TC)〜5.2 K相关。 Ginzburg-Landau参数K $ _g $$ _ l $估计为2.41,表明NB $ _2 $ CCLX是典型的II型超导体。相反,磁性和电气传输测量都表明NB $ _2 $ CF $ _X $不是超导。第一原理密度功能理论(DFT)计算表明,NB $ _2 $ cl $ _x $的TC为〜5.2 K,而NB $ _2 $ _2 $ _X $在唱机频谱中具有想象的频率在动态上是不稳定的,这与实验结果很好地达成了共识。我们的研究不仅有助于阐明当前的不一致性,而且为未来对MXENES超导性的研究提供了参考意义。

The recently discovered surface-group-dependent superconductivity in Nb$_2$C-MXene fabricated by the molten salts method is attracting wide attention. However, regarding the superconductivity of Nb$_2$C-MXene with functional F groups (Nb$_2$CF$_x$), there were some conflicting results in experimental and theoretical studies. Herein, we systematically carried out experimental and theoretical investigations on the superconductivity in Nb$_2$C-MXene with the Cl functional group (Nb$_2$CCl$_x$) and Nb$_2$CF$_x$. The experimental results of the Meissner effect and zero resistivity have proved that Nb$_2$CClx is superconducting with the transition temperature (Tc) ~ 5.2 K. We extract its superconducting parameters from the temperature dependence of resistivity and the field dependence of the magnetization. The Ginzburg-Landau parameter K$_G$$_L$ is estimated to be 2.41, indicating that Nb$_2$CClx is a typical type-II superconductor. Conversely, both magnetic and electrical transport measurements demonstrate that Nb$_2$CF$_x$ is not superconducting. The first-principles density functional theory (DFT) calculations show that the Tc of Nb$_2$Cl$_x$ is ~ 5.2 K, while Nb$_2$CF$_x$ is dynamically unstable with imaginary frequency in phonon spectrum, which is in good agreement with the experimental results. Our studies not only are useful for clarifying the present inconsistency but also offer referential significance for future investigations on the superconductivity of MXenes.

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