Structural stability and electronic and mechanical properties of nitrogen- and boron-doped fluorinated diamane
Structural stability and electronic and mechanical properties of nitrogen- and boron-doped fluorinated diamane
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DOI：
10.1039/d3cp03302c
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发表时间：
2023-08-22
影响因子：
3.3
通讯作者：
Li，Hongdong
中科院分区：
文献类型：
--
作者：
Gao，Lilin;Liu，Yaning;Li，Hongdong
在这项工作中，利用第一性原理计算系统地研究了具有 N 和 B 掺杂剂的氟化二胺（F-diamane）的结构、电子和机械性能。在没有F饱和的情况下，N原子倾向于停留在外部取代位，而在F饱和的情况下，外部取代位的B掺杂结构是最稳定的。从头算分子动力学模拟证实了热稳定性。由于掺杂剂对能带边缘的贡献很小，稳定掺杂结构的能带结构与原始 F-钻石烷的能带结构相似。此外，引入B掺杂剂后，形成能降低，石墨烯双层向二金刚烷的跃迁势垒更小，表明石墨烯双层氟化的可行性。此外，我们发现这些掺杂结构具有各向同性弹性常数、杨氏模量、剪切模量和泊松比的机械稳定性。我们的工作将促进二维钻石的合成和发展。
In this work, the structural, electronic and mechanical properties of fluorinated diamane (F-diamane) with N and B dopants are systemically investigated using first-principles calculation. The N atom tends to stay in the external substituted site without F saturation, while the B-doped structure of the substituted external site with F saturation is the most stable. Ab initio molecular dynamics simulations confirm the thermal stability. The band structures of stable doped structures are similar to that of pristine F-diamane, due to the slight contribution of the dopant to the band edges. In addition, after the introduction of the B dopant, the formation energy reduces, and the transition barrier of graphene bilayers into diamane is smaller, indicating the feasibility of graphene bilayer fluoridation. Furthermore, we find that these doped structures have mechanical stability with isotropic elastic constants, Young's modulus, shear modulus and Poisson's ratio. Our work would promote the synthesis and development of two-dimensional diamane.