Abstract Using first-principles calculations based on density functional theory, we proposed the vdW g-ZnO/2H-TiS2 heterostructure for potential optoelectronic devices adjustable by the electric field and strain. The heterostructure showed a narrow indirect bandgap (0.34 eV) with a type-II (staggered) band alignment, a large potential drop (3.75 eV), and a large band offset, which can enhance the charge separation efficiency of its constituents, desirable for optoelectronic applications. The effects of electric field and strain on the bandgap and absorption were also studied. We showed the linearly tunable bandgap of the heterostructure by electric field and the capability of the heterostructure to preserve its semiconducting character under a wide range of strains as the main contributions of the research.

中文翻译：

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用于光电应用的 g-ZnO/2H-TiS2 的 vdW 异质结构的电场和应变诱导可调性

摘要 利用基于密度泛函理论的第一性原理计算，我们提出了vdW g-ZnO/2H-TiS2 异质结构，用于电场和应变可调的潜在光电器件。异质结构显示出狭窄的间接带隙 (0.34 eV)，具有 II 型（交错）带排列、大的电位降 (3.75 eV) 和大的带偏移，这可以提高其成分的电荷分离效率，是理想的光电应用。还研究了电场和应变对带隙和吸收的影响。我们展示了通过电场线性可调的异质结构带隙以及异质结构在各种应变下保持其半导体特性的能力，这是研究的主要贡献。