论文标题

有效的应变诱导的Lonsdaleite锗的光发射

Efficient strain-induced light emission in lonsdaleite germanium

论文作者

Suckert, Jens René, Rödl, Claudia, Furthmüller, Jürgen, Bechstedt, Friedhelm, Botti, Silvana

论文摘要

Lonsdaleite锗具有直接的带隙,但由于基本间隙的电子过渡的振荡器强度消失了,这并不是有效的光发射器。相反,涉及第二最低传导带的过渡至少三个数量级强。因此,两个最低的传导带的反转将使六角晶锗非常适合光电应用。在这项工作中,我们研究了通过应用应变实现该频段反转的可能性。为此,我们使用修改的Becke-Johnson交换相关功能,包括密度功能理论,对应变的六角晶仪的电子带结构和光学特性进行急需计算。我们考虑静水压力,沿六角形C轴的单轴应变,以及垂直于六角形C轴的平面中的双轴应变,以模拟底物的效果。我们发现,对于中度的拉伸单轴应变与Lonsdaleite C轴平行的中度拉伸单轴应变是可以实现的传导频段反转,因此可以从伪直接向直接带间隙过渡。

Lonsdaleite germanium has a direct band gap, but it is not an efficient light emitter due to the vanishing oscillator strength of electronic transitions at the fundamental gap. Transitions involving the second lowest conduction band are instead at least three orders of magnitude stronger. The inversion of the two lowest conduction bands would therefore make hexagonal germanium ideal for optoelectronic applications. In this work, we investigate the possibility to achieve this band inversion by applying strain. To this end we perform ab initio calculations of the electronic band structure and optical properties of strained hexagonal germanium, using density functional theory with the modified Becke-Johnson exchange-correlation functional and including spin-orbit interaction. We consider hydrostatic pressure, uniaxial strain along the hexagonal c axis, as well as biaxial strain in planes perpendicular to and containing the hexagonal c axis to simulate the effect of a substrate. We find that the conduction-band inversion, and therefore the transition from a pseudo-direct to a direct band gap, is attainable for moderate tensile uniaxial strain parallel to the lonsdaleite c axis.

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