Prediction of T- and H-Phase Two-Dimensional Transition-Metal Carbides/Nitrides and Their Semiconducting-Metallic Phase Transition
Prediction of T- and H-Phase Two-Dimensional Transition-Metal Carbides/Nitrides and Their Semiconducting-Metallic Phase Transition
复制标题
T相和H相二维过渡金属碳化物/氮化物及其半导体-金属相变的预测
DOI：
10.1002/cphc.201700111
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发表时间：
2017-07-19
期刊：
影响因子：
2.9
通讯作者：
Jiang, Jianjun
中科院分区：
文献类型：
--
作者：
Chen, Chi;Ji, Xiao;Jiang, Jianjun
具有不同相的各种二维（2D）纳米材料的发现从根本上和技术上都是有趣的，导致了各种物理和化学性质的扩展应用。在此，我们进行了系统的第一性原理计算来探索一系列单层MXenes （M2X: M=Sc, Ti， V, Cr, Mn, Zr, Nb, Mo, Hf, Ta； X=C， N）。首先预测了新的h相MXenes，并将其结构和电子性质与通常合成的t相MXenes进行了比较。Sc2CO2、Sc2CO2H2和Ti2CO2可以通过T-/ h相转变实现半导体-金属转变。此外，还讨论了MXenes和MoS2在储能方面的差异。我们的工作将为发现新的MXene相提供有价值的方向，并为二维MXene提供系统的理解。
The discovery of various two-dimensional (2D) nanomaterials with different phases is fundamentally and technologically intriguing, leading to diverse physical and chemical properties for expanded applications. Herein, we performed systematic first-principles calculations to explore a series of single-layer MXenes (M2X: M=Sc, Ti, V, Cr, Mn, Zr, Nb, Mo, Hf, Ta; X=C, N). The new H-phase MXenes are firstly predicted, which are compared with the usually synthesized MXenes named as T-phase MXenes on their structure and electronic properties. Semiconducting-metallic transitions could be realized by T-/H-phase transition for Sc2CO2, Sc2CO2H2, and Ti2CO2. Besides, the differences between MXenes and MoS2 on energy storage are discussed. Our work will provide valuable directions for the discovery of new MXene phases and give a systematic understanding of 2D MXenes.