Abstract
The formation energies and transition energy levels of intrinsic defects in hexagonal BN (h-BN) bilayer and monolayer have been studied by first-principles calculations based on density functional theory. Our calculated results predict that excellent intrinsic p-type and n-type conductivities are very difficult to be realized in h-BN bilayer and monolayer. This is because of the high formation energies of acceptor-like defects (≥4.6 eV) and the rather deep transition energy levels of donor-like defects (≥2.0 eV). In order to obtain h-BN layers with more efficient p-type and n-type conductivity, extrinsic doping using foreign impurities is necessary.
Original language | English |
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Pages (from-to) | 816-820 |
Number of pages | 5 |
Journal | Solid State Communications |
Volume | 152 |
Issue number | 9 |
DOIs | |
Publication status | Published - 2012 Jan 1 |
Keywords
- First-principles calculation
- Hexagonal boron nitride layer
- Intrinsic defect
ASJC Scopus subject areas
- Chemistry(all)
- Condensed Matter Physics
- Materials Chemistry