Hybrid density functional study of optically active Er3+ centers in GaN
Hybrid density functional study of optically active Er3+ centers in GaN
复制标题
GaN 中光学活性 Er3 中心的混合密度泛函研究
DOI：
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发表时间：
2015
期刊：
影响因子：
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通讯作者：
K. Hoang
中科院分区：
文献类型：
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作者：
K. Hoang
了解掺铒GaN的发光需要详细了解稀土掺杂剂与氮化物基质之间的相互作用，包括基质材料中可能存在的本征缺陷和其他杂质。我们通过第一性原理混合密度泛函研究纤锌矿GaN中Er杂质及其与N和Ga空位、替代C和O杂质和H杂质的复合物的结构、能量和跃迁能级来解决这个问题。我们发现，在材料的内部，ErGa是主要的Er3+中心，形成能量为1.55 eV，ErGa-VN具有0.61 eV的深施主能级，可以帮助能量转移到4f-电子芯。多个光学活性Er 3+中心在Er掺杂的GaN中是可能的。（© 2015 WILEY ‐ VCH Verlag GmbH & Co. KGaA，魏因海姆）
Understanding the luminescence of GaN doped with erbium (Er) requires a detailed knowledge of the interaction between the rare‐earth dopant and the nitride host, including intrinsic defects and other impurities that may be present in the host material. We address this problem through a first‐principles hybrid density functional study of the structure, energetics, and transition levels of the Er impurity and its complexes with N and Ga vacancies, substitutional C and O impurities, and H interstitials in wurtzite GaN. We find that, in the interior of the material, ErGa is the dominant Er3+ center with a formation energy of 1.55 eV, ErGa–VN possesses a deep donor level at 0.61 eV which can assist in the transfer of energy to the 4f ‐electron core. Multiple optically active Er3+ centers are possible in Er‐doped GaN. (© 2015 WILEY‐VCH Verlag GmbH &Co. KGaA, Weinheim)
影响因子：
44.1
作者：
Freysoldt, Christoph;Grabowski, Blazej;Van de Walle, Chris G.
通讯作者：
Van de Walle, Chris G.