Atomic configurations and energetics of vacancies in hexagonal boron nitride: First-principles total-energy calculations
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We investigate the energetics and electronic structure of multiatomic vacancies in hexagonal boron nitrideh-BN based on the local-density approximation in the density-functional theory. We find that the energeticsof vacancies strongly depends not only on the environmental condition of boron and nitrogen chemical potentialsbut also on electron chemical potentials of these systems. Under nitrogen- and electron-rich conditions, thetriangular vacancy comprised of one nitrogen and three boron atoms is a geometrically favorable structure. Wealso 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. Incontrast, the distance between the next-nearest-neighbor boron atoms decreases for vacancies with boron edgeson injection with excess electrons. Our detailed analysis of electronic structures of vacancies unravels theorigin of the structural modification of vacancies with regard to their charge state.
- The American Physical Societyの論文
- 2009-10-12
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