Abstract We systematically study the structural, electronic and optical properties of MoSe2/SnS2 van der Waals heterojunctions and the effect of interlayer distance, in-plain biaxial strain and external electric field on them. The results show that AA stacking is more energetically preferred and it has a broad optical absorption spectrum from near-infrared to ultraviolet region. The electronic properties of MoSe2/SnS2 heterojunctions are insensitive to interlayer distance and always maintain type-II band alignment, which is advantageous for the separation of holes and electrons. Also, type-I, type-II and type-III band alignment can be achieved under different electric field and in-plain biaxial strain, thereby expanding the application range of the MoSe2/SnS2 heterojunctions.

中文翻译：

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SnS2 和 MoSe2 垂直异质结中的可调能带排列和光学特性

摘要 我们系统地研究了 MoSe2/SnS2 范德华异质结的结构、电子和光学性质以及层间距离、平面双轴应变和外部电场对它们的影响。结果表明，AA堆叠在能量上更受青睐，并且具有从近红外到紫外区域的宽光吸收光谱。MoSe2/SnS2异质结的电子特性对层间距离不敏感，始终保持II型能带排列，有利于空穴和电子的分离。此外，在不同的电场和面内双轴应变下可以实现I型、II型和III型能带排列，从而扩大了MoSe2/SnS2异质结的应用范围。