Hefei National Laboratory for Physical Sciences at the Microscale, University of Science and Technology of China, Hefei, Anhui 230026, China.
Phys Chem Chem Phys. 2012 Jun 14;14(22):8179-84. doi: 10.1039/c2cp40635g. Epub 2012 May 8.
In this article, based on first-principles calculations, we systematically study functionalization induced diamondization of graphene bilayer and graphene-BN hybrid bilayer. With single-side functionalization, the diamondized structures are magnetic semiconductors. Interestingly, if both sides of the bilayer are functionalized, diamondization becomes spontaneous without a barrier. On the other hand, when the bottom layer of the bilayer graphene is replaced by a single hexagonal BN layer, the diamondized structure becomes a nonmagnetic metal. The tunable electronic and magnetic properties pave new avenues to construct graphene-based electronics and spintronics devices.
在本文中，我们基于第一性原理计算，系统地研究了石墨烯双层和石墨烯-BN 杂化双层的功能化诱导金刚石化。通过单侧功能化，金刚石化结构是磁性半导体。有趣的是，如果双层的两侧都被功能化，金刚石化就会自发进行，而没有障碍。另一方面，当双层石墨烯的底层被单个六方 BN 层取代时，金刚石化结构变成了非磁性金属。这些可调谐的电子和磁性性质为构建基于石墨烯的电子学和自旋电子学器件开辟了新途径。
