Atomic configurations and energetics of vacancies in hexagonal boron nitride: First-principles total-energy calculations
Atomic configurations and energetics of vacancies in hexagonal boron nitride: First-principles total-energy calculations
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DOI：
10.1103/physrevb.80.161404
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发表时间：
2009-10
影响因子：
3.7
通讯作者：
S. Okada
中科院分区：
文献类型：
--
作者：
S. Okada
在密度泛函理论的局域密度近似下，研究了六方氮化硼中多原子空位的能量和电子结构。我们发现空位的能量不仅强烈地依赖于硼和氮化学势的环境条件，而且还依赖于这些系统的电子化学势。在富氮和富电子条件下，由一个氮原子和三个硼原子组成的三角形空位是几何上有利的结构。我们还发现，空位的原子结构取决于它们的电荷状态。在氮边缘的空位中，次近邻氮原子之间的距离随着过量电子的注入而增加。与此相反，次近邻硼原子之间的距离减少与过量电子注入硼边缘的空位。我们的详细分析的电子结构的空缺揭示了其电荷状态的空位的结构修改的起源。
We investigate the energetics and electronic structure of multiatomic vacancies in hexagonal boron nitridebased on the local-density approximation in the density-functional theory. We find that the energetics of vacancies strongly depends not only on the environmental condition of boron and nitrogen chemical potentials but also on electron chemical potentials of these systems. Under nitrogen- and electron-rich conditions, the triangular vacancy comprised of one nitrogen and three boron atoms is a geometrically favorable structure. We also find that the atomic structure of vacancies depends on their charge state. In vacancies with nitrogen edges, the distance between the next-nearest-neighbor nitrogen atoms increases on injection with excess electrons. In contrast, the distance between the next-nearest-neighbor boron atoms decreases for vacancies with boron edges on injection with excess electrons. Our detailed analysis of electronic structures of vacancies unravels the origin of the structural modification of vacancies with regard to their charge state.