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Two-dimensional hexagonal M3C2 (M = Zn, Cd and Hg) monolayers: novel quantum spin Hall insulators and Dirac cone materials
Journal of Materials Chemistry C ( IF 6.4 ) Pub Date : 2017-08-16 00:00:00 , DOI: 10.1039/c7tc02739g Peng-Fei Liu 1, 2, 3, 4, 5 , Liujiang Zhou 6, 7, 8, 9, 10 , Sergei Tretiak 6, 7, 8, 9, 10 , Li-Ming Wu 1, 2, 3, 4, 5
Journal of Materials Chemistry C ( IF 6.4 ) Pub Date : 2017-08-16 00:00:00 , DOI: 10.1039/c7tc02739g Peng-Fei Liu 1, 2, 3, 4, 5 , Liujiang Zhou 6, 7, 8, 9, 10 , Sergei Tretiak 6, 7, 8, 9, 10 , Li-Ming Wu 1, 2, 3, 4, 5
Affiliation
The intriguing Dirac cones in honeycomb graphene have motivated the search for novel two-dimensional (2D) Dirac materials. Based on density functional theory and the global particle-swarm optimization method, herein, we predict a new family of 2D materials in honeycomb transition-metal carbides M3C2 (M = Zn, Cd and Hg) with intrinsic Dirac cones. The M3C2 monolayer is a kinetically stable state with a linear geometry (CMC), which to date has not been observed in other transition-metal-based 2D materials. The intrinsic Dirac cones in the Zn3C2, Cd3C2 and Hg3C2 monolayers arise from p–d band hybridizations. Importantly, the Hg3C2 monolayer is a room-temperature 2D topological insulator with a sizable energy gap of 44.3 meV. When an external strain is applied, additional phases with node-line semimetal states emerge in the M3C2 monolayer. These novel stable transition-metal–carbon-framework materials hold great promise for 2D electronic device applications.
中文翻译:
二维六边形M 3 C 2(M = Zn,Cd和Hg)单层:新型量子自旋霍尔绝缘体和Dirac锥材料
蜂窝石墨烯中引人入胜的Dirac锥体激发了寻找新型二维(2D)Dirac材料的动力。基于密度泛函理论和整体粒子群优化方法,在此,我们预测了具有固有狄拉克锥的蜂窝过渡金属碳化物M 3 C 2(M = Zn,Cd和Hg)中的2D材料新家族。M 3 C 2单层是具有线性几何形状(C M C)的动力学稳定状态,迄今为止在其他基于过渡金属的2D材料中尚未观察到。Zn 3 C 2,Cd 3 C 2和Hg 3 C 2中的本征狄拉克锥单层是由p–d波段杂交产生的。重要的是,Hg 3 C 2单层是室温2D拓扑绝缘体,其能隙为44.3 meV。当施加外部应变时,在M 3 C 2单层中会出现带有节点线半金属态的其他相。这些新颖的稳定过渡金属-碳骨架材料在2D电子设备应用中具有广阔的前景。
更新日期:2017-09-14
中文翻译:
二维六边形M 3 C 2(M = Zn,Cd和Hg)单层:新型量子自旋霍尔绝缘体和Dirac锥材料
蜂窝石墨烯中引人入胜的Dirac锥体激发了寻找新型二维(2D)Dirac材料的动力。基于密度泛函理论和整体粒子群优化方法,在此,我们预测了具有固有狄拉克锥的蜂窝过渡金属碳化物M 3 C 2(M = Zn,Cd和Hg)中的2D材料新家族。M 3 C 2单层是具有线性几何形状(C M C)的动力学稳定状态,迄今为止在其他基于过渡金属的2D材料中尚未观察到。Zn 3 C 2,Cd 3 C 2和Hg 3 C 2中的本征狄拉克锥单层是由p–d波段杂交产生的。重要的是,Hg 3 C 2单层是室温2D拓扑绝缘体,其能隙为44.3 meV。当施加外部应变时,在M 3 C 2单层中会出现带有节点线半金属态的其他相。这些新颖的稳定过渡金属-碳骨架材料在2D电子设备应用中具有广阔的前景。