Liu Jing, Lu Haigang
Key Laboratory of Materials for Energy Conversion and Storage of Shanxi Province, Institute of Molecular Science, Shanxi University Taiyuan 030006 P. R. China
RSC Adv. 2019 Oct 28;9(59):34481-34485. doi: 10.1039/c9ra07953j. eCollection 2019 Oct 23.
Classic two-dimensional graphene possesses outstanding properties due to Dirac cone structures so that many Dirac cone materials had been predicted. Using the first principle symmetric search algorithm, a new graphene-like carbon allotrope with 6̄2 space group, named azugraphene, was predicted and its 38 atoms in the unit cell can be fragmented into three 5-7 rings of azulene, one hexagon, and two remainder atoms. Azugraphene is a low-energy graphene-like hexagonal carbon allotrope with six Dirac cones in the first Brillouin zone. Due to its stability and the existence of its elementary fragments, azugraphene is potentially synthesizable. In addition, the stable AB stacking bilayer azugraphene is also a Dirac cone material with a band gap of 2.5 meV. Therefore, both the monolayer and bilayer azugraphenes have great potential in physics, chemistry, and nanoelectronics.
经典的二维石墨烯由于狄拉克锥结构而具有出色的性能，因此人们预测了许多狄拉克锥材料。利用第一性原理对称搜索算法，预测了一种具有6̄2空间群的新型类石墨烯碳同素异形体，命名为氮杂石墨烯，其晶胞中的38个原子可分解为三个薁的5-7环、一个六边形和两个剩余原子。氮杂石墨烯是一种低能类石墨烯六角形碳同素异形体，在第一布里渊区有六个狄拉克锥。由于其稳定性和基本片段的存在，氮杂石墨烯具有潜在的可合成性。此外，稳定的AB堆叠双层氮杂石墨烯也是一种带隙为2.5 meV的狄拉克锥材料。因此，单层和双层氮杂石墨烯在物理、化学和纳米电子学方面都具有巨大的潜力。
