论文标题
第一原理计算研究研究（100）和（111）硼钻石表面的稳定性研究
First-principles calculation study on the stabilities of the (100) and (111) surfaces of boron-doped diamond
论文作者
论文摘要
掺杂硼的钻石（BDD）在半/超导体物理和电化学上引起了很多关注，在该半导体物理学和电化学中，表面结构起着至关重要的作用。本文中，我们使用密度功能理论（DFT）系统地重新研究了裸露和H终止BDD（100）和（111）表面的可能表面重建。对于优化的结构，我们基于Tersoff-Hamman方案进行了STM图像仿真，并对状态的预计密度进行了计算。我们发现：在BDD（100）上，P（2x1）重建的能量最低，C（2x2）重建具有0.1673 EV/表面原子能量更高；在BDD（111）上，理想（1x1）的能量最低，单链SC-（2x1）和Pandey链PC-（2x1）的能量分别具有0.3415 EV/Surface-Atom和0.6576 EV/Surface-At-At-At-At-AtoM ATOM较高能量。 BDD（111）似乎具有比BDD（100）更多的重建，这支持BDD（111）比BDD（100）更具有电化学反应性。此外，我们研究了硼掺杂剂对BDD表面状态的影响（111），并建议对BDD（111）的硼增强石墨化。结果可以深入了解BDD的表面稳定性。
Boron-doped diamond (BDD) has attracted much attentions in semi-/super-conductor physics and electrochemistry, where the surface structures play crucial roles. Herein, we systematically re-examined the probable surface reconstructions of the bare and H-terminated BDD(100) and (111) surfaces by using density functional theory (DFT). For the optimized structures, we performed STM image simulations based on Tersoff-Hamman scheme and calculations of the projected density of states. We found that: on the BDD(100), the p(2x1) reconstruction has lowest energy and the c(2x2) reconstruction has 0.1673 eV/surface-atom energy higher; On the BDD(111), the ideal (1x1) has lowest energy, the single chain SC-(2x1) and Pandey chain PC-(2x1) have 0.3415 eV/surface-atom and 0.6576 eV/surface-atom higher energy, respectively. The BDD(111) appears to have more reconstructions than the BDD(100) which supports to the idea that the BDD(111) is more electrochemically reactive than the BDD(100). In addition, we study the impact of the Boron dopant on the surface states of the BDD(111) and suggest the Boron-enhanced graphitization on the BDD(111). The results give an insight into the surface stability of the BDD.
