Two-dimensional stable transition metal carbides (MnC and NbC) with prediction and novel functionalizations
Two-dimensional stable transition metal carbides (MnC and NbC) with prediction and novel functionalizations
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具有预测和新颖功能化的二维稳定过渡金属碳化物（MnC 和 NbC）
DOI：
10.1039/c8cp04541k
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发表时间：
2018
影响因子：
3.3
通讯作者：
Zhang Qinfang
中科院分区：
文献类型：
--
作者：
Zhang Bingwen;Huang Yina;Bao Weicheng;Wang Baolin;Meng Qiangqiang;Fan Lele;Zhang Qinfang
在本文中，碳化锰（MnC）和碳化铌（NbC）被预测为稳定的单层金属材料，其杨氏模量分别为50.06 N m−1和44.07 N m−1。从头算分子动力学（AIMD）的结果表明，MnC和NbC可以保持其结构高达1000 K，表现出良好的热性能。这些单分子膜也显示出良好的性能，因为它们的高比容量和低扩散势垒的锂离子电池的应用前景。用蒙特-卡罗方法计算了MnC单层膜的居里温度，其居里温度约为205 K。MnC的电子带通过Cl或Br原子的钝化而显示出金属到半金属的转变，并且功能化方法还导致金属NbC单层表现出量子自旋霍尔效应（QSHE）。这些新型的过渡金属碳化物单分子膜在2D自旋电子学和电子器件应用中具有很大的前景。
In this paper, manganese carbide (MnC) and niobium carbide (NbC) are predicted as stable monolayer metallic materials, whose Young's moduli are 50.06 N m−1 and 44.07 N m−1, respectively. The ab initio molecular dynamics (AIMD) results show that both MnC and NbC could hold their structure up to 1000 K, showing favorable thermal properties. These monolayers also show good properties for promising application in Li ion batteries because of their high specific capacities and low diffusion barriers. The MnC monolayer is ferromagnetic and the Curie temperature simulated by the Monte-Carlo method is about 205 K. The electronic band of MnC shows a metal to half-metal transition by passivation of Cl or Br atoms, and the functionalization methods also cause the metallic NbC monolayer to exhibit the quantum spin Hall effect (QSHE). These novel transition metal carbide monolayers hold great promise for 2D spintronic and electronic device applications.