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Stable Metallicity of Low Dimentional WCrC Derivatives: A First‐Principles Study
Advanced Theory and Simulations ( IF 2.9 ) Pub Date : 2021-03-25 , DOI: 10.1002/adts.202100036 Guogang Liu 1, 2 , Tong Chen 2, 3 , Liang Xu 2 , Xiansheng Dong 2 , Kangwei Cen 2 , Yuyuan Zhu 1, 2 , Zhonghui Xu 1 , Xianbo Xiao 4
Advanced Theory and Simulations ( IF 2.9 ) Pub Date : 2021-03-25 , DOI: 10.1002/adts.202100036 Guogang Liu 1, 2 , Tong Chen 2, 3 , Liang Xu 2 , Xiansheng Dong 2 , Kangwei Cen 2 , Yuyuan Zhu 1, 2 , Zhonghui Xu 1 , Xianbo Xiao 4
Affiliation
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The rapid development of 2D material MXenes family brings new opportunities for the application and development of materials science. Here, the structural and electronic properties of WCrC monolayer and its nanoribbons, and the effects of add‐atom adsorption in combination with strain engineering are presented by using first‐principles calculation. The result reveals that pristine WCrC monolayer is always dynamically stable and exhibits metallicity. Within a certain coverage range, the metallic WCrC monolayer can be transformed into semi‐metallic WCrCO2 with dual narrow band gap by adsorbing O atoms, but adsorbed H and Cl atoms cannot change its metal behavior. Moreover, the spin‐splitting of WCrC monolayer is obvious, but when the compressive strain increases to 8%, the energy bands of WCrC monolayer achieve a singular behavior of spin degeneracy. However, neither compressive strain nor tensile strain changes the metallicity of WCrC monolayer. Meanwhile, WCrC nanoribbons with diverse boundaries configurations and edge‐terminated atoms are all metallic, which indicates that boundary configurations and edge‐terminated atoms are not the key factors affecting the metallicity of WCrC nanoribbons. These results suggest that WCrC derivatives are mainly metallic materials, which are expected to be applied in the field of spintronics and may provide new opportunities for the development of metal ion battery electrodes.
中文翻译：
低维WCrC衍生物的稳定金属性：第一性原理研究
二维材料MXenes系列的快速发展为材料科学的应用和发展带来了新的机遇。在这里，通过第一性原理计算，给出了WCrC单层及其纳米带的结构和电子特性，以及加原子吸附与应变工程相结合的影响。结果表明，原始的WCrC单层始终是动态稳定的，并表现出金属性。在一定的覆盖范围内，金属的WCrC单层可以转变为半金属的WCrCO 2通过吸附O原子具有双重窄带隙，但是被吸附的H和Cl原子不能改变其金属行为。此外，WCrC单层的自旋分裂很明显，但是当压缩应变增加到8％时，WCrC单层的能带实现了自旋简并的奇异行为。但是，压缩应变和拉伸应变均不会改变WCrC单层的金属性。同时，具有不同边界构型和边缘终止原子的WCrC纳米带都是金属的，这表明边界构型和边缘终止原子不是影响WCrC纳米带金属性的关键因素。这些结果表明，WCrC衍生物主要是金属材料，
更新日期：2021-05-05
中文翻译：
低维WCrC衍生物的稳定金属性：第一性原理研究
二维材料MXenes系列的快速发展为材料科学的应用和发展带来了新的机遇。在这里，通过第一性原理计算，给出了WCrC单层及其纳米带的结构和电子特性，以及加原子吸附与应变工程相结合的影响。结果表明，原始的WCrC单层始终是动态稳定的，并表现出金属性。在一定的覆盖范围内，金属的WCrC单层可以转变为半金属的WCrCO 2通过吸附O原子具有双重窄带隙，但是被吸附的H和Cl原子不能改变其金属行为。此外，WCrC单层的自旋分裂很明显，但是当压缩应变增加到8％时，WCrC单层的能带实现了自旋简并的奇异行为。但是，压缩应变和拉伸应变均不会改变WCrC单层的金属性。同时，具有不同边界构型和边缘终止原子的WCrC纳米带都是金属的，这表明边界构型和边缘终止原子不是影响WCrC纳米带金属性的关键因素。这些结果表明，WCrC衍生物主要是金属材料，
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