论文标题
功能化的尼他 - 碳化物MXENES的超导性
Superconductivity in functionalized niobium-carbide MXenes
论文作者
论文摘要
我们根据第一原理计算与Eliashberg理论相结合，我们显示了Cl和S功能化对分层（散装）和单层碳化物（NB $ _2 $ C）MXENE晶体的超导性能的影响。对于散装分层nb $ _2 $ ccl $ _2 $，计算出的超导过渡温度（$ t_c $）与最近测量的值为6 k非常吻合。我们表明，$ t_c $增加到10 k的单层nb $ _2 $ _2 $ _2 $ ccl $ _2 $，并且在fermi级别上增加了fermi noute and vermi nestive and vermi and vermi nestion nestive noute and vermi nestion noute noute noute noute noute and dermi。耦合。我们进一步证明了可行的门引起的$ T_C $的增强$ T_C $ 40 K，散装和单层NB $ _2 $ CCL $ _2 $ Crystals。对于S官能化情况，我们的计算揭示了声子软化在理解其超导性能中的重要性。最后，我们预测NB $ _3 $ c $ _2 $ s $ _2 $ bumk-layered and Monolayer形式可能是超导性的，$ T_C $ 30 k左右。考虑到NB $ _2 $ c c $ _2 $ c不是超级导向的超级导向，这并不是Pristine形式的超级导向，我们的发现可以促进良好的超级强制性的途径，以促进功能，以稳固的超级效应。
We show the effect of Cl and S functionalization on the superconducting properties of layered (bulk) and monolayer niobium carbide (Nb$_2$C) MXene crystals, based on first-principles calculations combined with Eliashberg theory. For the bulk layered Nb$_2$CCl$_2$, the calculated superconducting transition temperature ($T_c$) is in very good agreement with the recently measured value of 6 K. We show that $T_c$ is enhanced to 10 K for monolayer Nb$_2$CCl$_2$, due to an increase in the density of states at the Fermi level, and the corresponding electron-phonon coupling. We further demonstrate a feasible gate-induced enhancement of $T_c$ up to 40 K for both bulk-layered and monolayer Nb$_2$CCl$_2$ crystals. For the S-functionalized cases our calculations reveal the importance of phonon softening in understanding their superconducting properties. Finally, we predict that Nb$_3$C$_2$S$_2$ in bulk-layered and monolayer form is potentially superconducting, with a $T_c$ around 30 K. Considering that Nb$_2$C is not superconducting in pristine form, our findings promote functionalization as a pathway towards robust superconductivity in MXenes.
