Abstract The effect of triaxial strain on the electron transport performance and absorption spectrum of ZnO has been rarely reported. In this paper, the generalized gradient approximation plane wave ultrasoft pseudopotential + U method based on the spin density functional theory is adopted to solve this problem. The first-principle method is utilized to study the triaxial strain on the electron transport performance and absorption spectrum of ZnO. Results show that the binding energy of Zn36O36 is 2.14 eV when the system is unstrained and relatively stable. The formation energy of the Zn36O36 system increases with the increase in tensile or compressive strain, and the system stability decreases. The formation energy of the O-vacancy system is smaller compared with the same orders of magnitude of tensile or compressive strain. The formation energy of O-vacancy system is smaller, and the structure is stable when the system is tensile strain. Specifically, the absorption spectrum of the Zn36O35 system has the optimal redshift and intensity when the tensile strain is 5%. The electron mobility of the Zn36O36 system along the y direction (G → F) is relatively large when the compressive strain is −5%, the band gap of the system is wide, and the blueshift of the absorption spectral distribution is obvious. This work has a certain theoretical guidance for the design and preparation of novel ultraviolet light detectors or improvement of the electron transmission performance.

中文翻译：

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三轴应变对氧化锌电子传输性能和吸收光谱的影响

摘要 三轴应变对ZnO电子传输性能和吸收光谱的影响鲜有报道。本文采用基于自旋密度泛函理论的广义梯度逼近平面波超软赝势+U方法来解决这一问题。利用第一性原理研究了三轴应变对ZnO电子传输性能和吸收光谱的影响。结果表明，Zn36O36 的结合能为 2.14 eV，当系统不受应变且相对稳定时。Zn36O36 体系的形成能随着拉伸或压缩应变的增加而增加，体系稳定性降低。与相同数量级的拉伸或压缩应变相比，O 空位系统的形成能更小。O-空位体系的形成能较小，体系为拉应变时结构稳定。具体而言，Zn36O35 体系的吸收光谱在拉伸应变为 5% 时具有最佳红移和强度。当压应变为-5%时，Zn36O36体系沿y方向(G→F)的电子迁移率较大，体系带隙较宽，吸收光谱分布蓝移明显。该工作对新型紫外光探测器的设计和制备或电子传输性能的提高具有一定的理论指导意义。当拉伸应变为5%时，Zn36O35体系的吸收光谱具有最佳的红移和强度。当压应变为-5%时，Zn36O36体系沿y方向(G→F)的电子迁移率较大，体系带隙较宽，吸收光谱分布蓝移明显。该工作对新型紫外光探测器的设计和制备或电子传输性能的提高具有一定的理论指导意义。当拉伸应变为5%时，Zn36O35体系的吸收光谱具有最佳的红移和强度。当压应变为-5%时，Zn36O36体系沿y方向(G→F)的电子迁移率较大，体系带隙较宽，吸收光谱分布蓝移明显。该工作对新型紫外光探测器的设计和制备或电子传输性能的提高具有一定的理论指导意义。