State Key Laboratory of Mechanics and Control of Mechanical Structures and MOE Key Laboratory for Intelligent Nano Materials and Devices, Institute of Nanoscience, Nanjing University of Aeronautics and Astronautics, Nanjing, 210016, China.
Nanoscale. 2014 Apr 7;6(7):3731-6. doi: 10.1039/c3nr06227a.
Surface modification and functionalization are of fundamental importance in actual application of insulating coating, such as hexagon boron nitride (h-BN) nanosheet. Our first-principles calculations reveal that an oxidized h-BN monolayer supported by a Cu substrate exhibits metallic properties when O adatom vertically bonds with the B atom. This is mainly due to the hybridization of the p orbital of the BN layer and O adatom around the Fermi level. Charge transfer from the Cu substrate to the O atom stabilizes the formation of the vertical O-B bond. Injecting negative charges could trigger the migration of the O adatom from the B-N bond to B atom for metal or insulator-supported h-BN monolayer, which will lead to a metallic transition in the oxidized h-BN nanosheet. Our results provide a viable way to tune the electronic properties of surface h-BN coating through charge injection mediated O adsorption.
表面修饰和功能化在绝缘涂层的实际应用中非常重要，例如六方氮化硼（h-BN）纳米片。我们的第一性原理计算表明，当 O 原子垂直键合到 B 原子上时，Cu 衬底支撑的氧化 h-BN 单层表现出金属性质。这主要是由于 BN 层的 p 轨道和费米能级附近的 O 原子之间的杂化。来自 Cu 衬底的电荷转移到 O 原子上，稳定了垂直 O-B 键的形成。注入负电荷会促使 O 原子从 B-N 键迁移到 B 原子上，对于金属或绝缘体支撑的 h-BN 单层，这将导致氧化 h-BN 纳米片中的金属转变。我们的结果提供了一种通过电荷注入介导的 O 吸附来调节表面 h-BN 涂层电子性质的可行方法。
