Abstract Heterostructures based on two-dimensional (2D) materials with tunable electronic and optical properties provide new chances for electronic and optoelectronic devices. Here we perform a comprehensive study on the electronic and optical properties of small-lattice-mismatched InN-MTe2 (M = Mo, W) heterobilayers by first-principles based on density functional theory (DFT) with van der Waals corrections. The results demonstrate that the most stable stacking models of InN–MoTe2 and InN–WTe2 heterostructures are the same. Additionally, the band structures of InN-MTe2 heterostructures are systematically explored with the consideration of spin-orbit coupling (SOC) effect. Analysis of the dielectric function and absorption coefficient of InN–MoTe2/WTe2 heterostructures show the enhanced response to UV and visible light compared to their individual InN, MoTe2, and WTe2 monolayers. In particular, electronic characteristics and structural stability can be modulated by changing the direction and intensity of an external electric field. The application of biaxial strain to InN–MoTe2/WTe2 not only able to tune the band gaps, but also change the light absorption performance. These findings provide new prospects for optoelectronic devices based on InN-MTe2 heterostructures.

中文翻译：

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从第一性原理看 InN-MTe2(M=Mo, W) 异质结构的电子和光学性质

摘要 基于具有可调电子和光学特性的二维 (2D) 材料的异质结构为电子和光电器件提供了新的机会。在这里，我们通过基于密度泛函理论 (DFT) 和范德华校正的第一性原理对小晶格错配 InN-MTe2 (M = Mo, W) 异质双层的电子和光学性质进行了综合研究。结果表明，InN-MoTe2 和 InN-WTe2 异质结构最稳定的堆叠模型是相同的。此外，考虑到自旋轨道耦合 (SOC) 效应，系统地探索了 InN-MTe2 异质结构的能带结构。InN-MoTe2/WTe2 异质结构的介电函数和吸收系数分析表明，与它们各自的 InN、MoTe2 和 WTe2 单层相比，对紫外线和可见光的响应增强。特别是，可以通过改变外部电场的方向和强度来调节电子特性和结构稳定性。将双轴应变应用于 InN-MoTe2/WTe2 不仅能够调节带隙，还可以改变光吸收性能。这些发现为基于 InN-MTe2 异质结构的光电器件提供了新的前景。将双轴应变应用于 InN-MoTe2/WTe2 不仅能够调节带隙，还可以改变光吸收性能。这些发现为基于 InN-MTe2 异质结构的光电器件提供了新的前景。将双轴应变应用于 InN-MoTe2/WTe2 不仅能够调节带隙，还可以改变光吸收性能。这些发现为基于 InN-MTe2 异质结构的光电器件提供了新的前景。