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Semimetallicity and electron-hole liquid in two-dimensional C and BN based compounds
Physical Review Materials ( IF 3.4 ) Pub Date : 2021-01-29 , DOI: 10.1103/physrevmaterials.5.014006 Alejandro Lopez-Bezanilla , Peter B. Littlewood
Physical Review Materials ( IF 3.4 ) Pub Date : 2021-01-29 , DOI: 10.1103/physrevmaterials.5.014006 Alejandro Lopez-Bezanilla , Peter B. Littlewood
An insulating-metallic transition mediated by substitutional atoms is predicted in a series of two-dimensional carbon-based structures. Introducing Si atoms in selected sites of tetrahexcarbon [B. Ram and H. Mizuseki, Carbon 137, 266 (2018)] according to rational chemical rules, metallicity by trivial band inversion without a band gap opening is induced. Additional substitution of the remaining C atoms by BN dimers introduces no changes in the metallic properties. A series of isomorphous two-dimensional materials with isoelectronic structures derived by exchanging group IV elements exhibiting various band gaps is obtained. Dynamical stability is verified with a phonon analysis and beyond the harmonic approximation with molecular dynamics up to room temperature. The semimetallic compounds have well-nested pockets of carriers and are good candidates for the formation of an excitonic insulator.
中文翻译:
二维C和BN基化合物的半金属性和电子空穴液体
在一系列二维碳基结构中预测了由取代原子介导的绝缘金属跃迁。在四己碳的选定位点引入硅原子[B. Ram和H. Mizuseki,碳 纤维137,266(2018)],根据合理的化学规则,通过没有带隙开口的琐碎的带反转产生了金属性。BN二聚体对其余C原子的额外取代不会引起金属性质的变化。获得了通过交换表现出各种带隙的IV族元素而得到的具有等电子结构的一系列同构二维材料。通过声子分析验证了动态稳定性,并通过了直至室温的分子动力学对谐波近似进行了验证。半金属化合物具有良好嵌套的载体袋,是形成激子绝缘子的良好候选者。
更新日期:2021-01-29
中文翻译:
二维C和BN基化合物的半金属性和电子空穴液体
在一系列二维碳基结构中预测了由取代原子介导的绝缘金属跃迁。在四己碳的选定位点引入硅原子[B. Ram和H. Mizuseki,碳 纤维137,266(2018)],根据合理的化学规则,通过没有带隙开口的琐碎的带反转产生了金属性。BN二聚体对其余C原子的额外取代不会引起金属性质的变化。获得了通过交换表现出各种带隙的IV族元素而得到的具有等电子结构的一系列同构二维材料。通过声子分析验证了动态稳定性,并通过了直至室温的分子动力学对谐波近似进行了验证。半金属化合物具有良好嵌套的载体袋,是形成激子绝缘子的良好候选者。