| Abstrakt: |
The influence of size effects on the properties of a hexagonal boron nitride (h-BN) single layer containing CBVN, NBVN, and OBOBVN defects is studied by ab initio simulation. These defects are potentially capable of generating single photons in quantum optics and quantum information devices. Size effects here mean the dependence of the studied model properties on the simulated fragment size of a 2D structure under periodic boundary conditions. Physically, this means that the properties of a single layer depend on the distance between defects. This dependence allows us to judge how strongly the defects interact with each other and whether they interact at all. For technical applications, the characteristics of the band structure (band gap, spectrum, and density of electron states induced by the defect in the band gap) and the atomic structure of the defect (defect-formation energy, geometry in the equilibrium configuration), which form this band pattern, are important. In this work, these properties are studied using density functional theory with the basis of atom-like functions (SIESTA package) and plane waves (VASP package). The results obtained using both packages are consistent with each other. It is established that the defects can be considered noninteracting, when the distance between them is ten unit-cell parameters. [ABSTRACT FROM AUTHOR] |
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