Energy structure and electron coupling with local lattice vibrations have been investigated for deep centres in AlN using hybrid functional density functional theory. Local phonon energies and Huang-Rhys parameters have been calculated for defects and defect complexes containing most common unintentional impurities of carbon, oxygen and silicon, and for intrinsic vacancies, nitrogen split-interstitial defect, and complexes of Al and N vacancies in AlN. Luminescence line shapes of band to deep centre transitions in AlN have been calculated in dependence on temperature for most abundant defects in AlN. Donor-acceptor luminescence line shapes for shallow donor to deep acceptor and deep donor to deep acceptor transitions have been considered theoretically. Configuration diagrams of oxygen and silicon DX centres have been calculated by density functional theory with hybrid functional, and peak energies of optical transitions of an electron from the DX-centres to deep acceptors have been estimated. Possible assignments of the experimental luminescence bands in AlN based on the calculations have been discussed.

中文翻译：

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AlN 中能带到深中心的发光线形状和供体-受体跃迁


使用混合泛函密度泛函理论研究了 AlN 深部中心的能量结构和电子与局部晶格振动的耦合。计算了含有最常见的碳、氧和硅无意杂质的缺陷和缺陷复合体，以及 AlN 中的本征空位、氮分裂间隙缺陷以及 Al 和 N 空位复合体的局部声子能量和 Huang-Rhys 参数。对于 AlN 中最丰富的缺陷，已经根据温度计算了 AlN 中能带到深中心跃迁的发光线形状。理论上已经考虑了浅供体到深受体和深供体到深受体跃迁的供体-受体发光线形状。通过混合泛函的密度泛函理论计算了氧和硅 DX 中心的配置图，并估计了电子从 DX 中心到深受体的光学跃迁的峰值能量。讨论了基于计算的 AlN 中实验发光带的可能分配。