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Microscopic modelling of opto-electronic properties of dilute bismide materials for the mid-IR

机译:中间态稀铋化物材料光电性能的微观建模

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Fully microscopic many-body models are used to determine important material characteristics of GaAsBi and InAsBi based devices. Calculations based on the band anti-crossing (BAC) model are compared to first principle density functional theory (DFT) results. Good agreement between BAC-based results and experimental data is found for properties that are dominated by states close to the bandgap, like absorption/gain and photo luminescence. Using the BAC model for properties that involve states in the energetic region of the BAC defect level, like Auger losses and free carrier absorption results in a sharp resonance in the dependence of these quantities for Bismuth concentrations for which the bandgap becomes resonant with the spin-orbit splitting or the BAC-splitting of the light and heavy hole bands. DFT calculations show that the BAC model strongly over-simplifies the influence of the bismuth atoms on the bandstructure. Taking into account the more realistic results of DFT calculations should lead to a reduction of the sharp resonance and lead to enhancements or suppressions for other Bismuth concentrations and spectral regions.
机译:完全微观的多体模型用于确定基于GaAsBi和InAsBi的器件的重要材料特性。将基于频带反交叉(BAC)模型的计算与第一原理密度泛函理论(DFT)的结果进行了比较。基于BAC的结果与实验数据之间的良好一致性被发现,这些特性主要由能带隙附近的状态决定,例如吸收/增益和光致发光。使用BAC模型处理涉及BAC缺陷能级区域内状态的性能,例如俄歇损耗和自由载流子吸收,会导致这些量对铋浓度的依赖而产生剧烈的共振,而铋的能隙与自旋共振。轻和重孔带的轨道分裂或BAC分裂。 DFT计算表明,BAC模型极大地简化了铋原子对能带结构的影响。考虑到DFT计算的更现实的结果,应导致尖锐共振的减少,并导致其他铋浓度和光谱区域的增强或抑制。

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