期刊
PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS
卷 258, 期 7, 页码 -出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/pssb.202100031
关键词
boron nitride; formation energy; intrinsic defects; photoluminescence bands; transition levels
资金
- Deutsche Forschungsgemeinschaft (DFG) [2247]
- Projekt DEAL
Under n-type and N-rich conditions, nitrogen interstitials (Ni) have the lowest formation energy among intrinsic defects of hexagonal boron nitride (hBN) and act as very efficient compensating centers. The calculated photoluminescence (PL) of Ni agrees well with the position of an N-sensitive band, while the nitrogen vacancy (VN) is unlikely to exist in n-type samples.
Nitrogen interstitials (Ni) have the lowest formation energy among intrinsic defects of hexagonal boron nitride (hBN) under n-type and N-rich conditions. Using an optimized hybrid functional, which reproduces the gap and satisfies the generalized Koopman's condition, an Ni configuration is found, which is lower in energy than the ones reported so far. The (0/-) charge transition level is also much deeper, so Ni acts as a very efficient compensating center in n-type samples. Its calculated photoluminescence (PL) at 3.0 eV agrees well with the position of an N-sensitive band measured at 3.1 eV. It is also found that the nitrogen vacancy (VN) cannot be the origin of the three-boron-center (TBC) electron paramagnetic resonance (EPR) center and in thermal equilibrium it is even unlikely to exist in n-type samples.
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