论文标题
基于二维C和BN化合物中的半金属性和电子孔液体
Semi-metallicity and electron-hole liquid in two-dimensional C and BN based compounds
论文作者
论文摘要
一系列二维碳基结构预测，由替代原子介导的绝缘金属过渡。根据合理的化学规则，在四亚X碳碳的选定位点引入Si原子[碳137（2018）266]，诱发了无束带倒置的金属性金属性。 BN二聚体剩余的C原子的额外替代会引入金属性能没有变化。通过交换表现出各种带隙的IV组元件得出的一系列具有同二维的二维材料。通过声子分析和超越谐波近似，直至室温，都可以通过语音分析和超越谐波近似来验证动力稳定。半金属化合物具有良好的载体口袋，是形成激子绝缘子的良好候选者。
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 [Carbon 137 (2018) 266] according to rational chemical rules, metallicity by trivial band inversion without band gap opening is induced. Additional substitution of 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 phonon analysis and beyond the harmonic approximation with molecular dynamics up to room temperature. The semi-metallic compounds have well-nested pockets of carriers and are good candidates for the formation of an excitonic insulator.
