论文标题
来自密度功能理论的二进制III-V半导体中的系统应变诱导的带隙调谐
Systematic strain-induced bandgap tuning in binary III-V semiconductors from density functional theory
论文作者
论文摘要
III-V半导体的带隙的性质和大小的修改对光电应用引起了人们的浓厚兴趣。应变可用于系统地调整带隙在广泛的值范围内，并诱导间接发展（IDT），直接向直接开发（DIT）以及带隙性质的其他变化。在这里，我们基于密度函数理论建立了一种预测性的从头算方法，以分析单轴，双轴和各向同性菌株对带量的影响。我们表明系统变化是可能的。对于GAA，在1.52％的各向同性压缩应变和3.52％的拉伸应变时观察到DIT，而对于GAP，IDT的IDT为2.63％，各向同性拉伸拉伸菌株。我们还提出了一种通过将双轴菌株与单轴菌株相结合来实现直接间接过渡的策略。鉴定出用于应变的气体，INP，INA和INSB的进一步过渡点，并将其与元素半导体硅进行了比较。因此，我们的分析为二进制III-V半导体中应变诱导的带隙调谐提供了一种系统和预测的方法。
The modification of the nature and size of bandgaps for III-V semiconductors is of strong interest for optoelectronic applications. Strain can be used to systematically tune the bandgap over a wide range of values and induce indirect-to-direct (IDT), direct-to-indirect (DIT), and other changes in bandgap nature. Here, we establish a predictive ab initio approach, based on density functional theory, to analyze the effect of uniaxial, biaxial, and isotropic strain on the bandgap. We show that systematic variation is possible. For GaAs, DITs were observed at 1.52% isotropic compressive strain and 3.52% tensile strain, while for GaP an IDT was found at 2.63% isotropic tensile strain. We additionally propose a strategy for the realization of direct-indirect transition by combining biaxial strain with uniaxial strain. Further transition points were identified for strained GaSb, InP, InAs, and InSb and compared to the elemental semiconductor silicon. Our analyses thus provide a systematic and predictive approach to strain-induced bandgap tuning in binary III-V semiconductors.
