تقرير
Identification of the Nitrogen Interstitial as Origin of the 3.1 eV Photoluminescence Band in Hexagonal Boron Nitride
| العنوان: | Identification of the Nitrogen Interstitial as Origin of the 3.1 eV Photoluminescence Band in Hexagonal Boron Nitride |
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| المؤلفون: | Khorasani, E., Frauenheim, T., Aradi, B., Deák, P. |
| المصدر: | Phys. Status Solidi B 258 (2021) 2100031 |
| سنة النشر: | 2021 |
| المجموعة: | Condensed Matter Physics (Other) |
| مصطلحات موضوعية: | Condensed Matter - Materials Science, Physics - Chemical Physics |
| الوصف: | Nitrogen interstitials (N$_\mathrm{i}$) 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 Koopmans condition, an N$_\mathrm{i}$ configuration is found which is lower in energy than the ones reported so far. The (0/-) charge transition level is also much deeper, so N$_\mathrm{i}$ 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 has been also found that the nitrogen vacancy (V$_\mathrm{N}$) cannot be the origin of the three boron electron (TBC) electron paramagnetic resonance (EPR) center and in thermal equilibrium it cannot even exist in n-type samples. Comment: 7 pager, 3 figures |
| نوع الوثيقة: | Working Paper |
| DOI: | 10.1002/pssb.202100031 |
| URL الوصول: | http://arxiv.org/abs/2101.09802 |
| رقم الأكسشن: | edsarx.2101.09802 |
| قاعدة البيانات: | arXiv |
| DOI: | 10.1002/pssb.202100031 |
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