InSe-based van der Walls heterostructures (vdWHs) have attracted research interests recently because of their particular properties. In this work, the electronic structure and the optical properties of Mn-doped InSe/WSe2 vdWHs are investigated by using first-principles calculations. Mn doping in InSe/WSe2 vdWHs induces an increase in the system’s band gap. The optical properties of the vdWHs are also studied, and the absorption intensity of Mn-doped InSe/WSe2 is found to be enhanced in the near-infrared and ultraviolet regions. In addition, built-in electric fields are generated in InSe/WSe2 and Mn-doped InSe/WSe2, which can inhibit recombination of photogenerated electron-hole pairs. This work predicates the feasibility of enhancing the optical properties in InSe/WSe2 vdWHs by introducing dopants, which extends the applications of InSe materials in the field of optoelectronics.

中文翻译：

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Mn 掺杂的 InSe/WSe2 van der Walls 异质结构的电子结构和光学性质：第一性原理计算

基于 InSe 的范德墙异质结构 (vdWHs) 由于其特殊的性质而最近引起了研究兴趣。在这项工作中，使用第一性原理计算研究了 Mn 掺杂的 InSe/WSe2 vdWHs 的电子结构和光学性质。InSe/WSe2 vdWHs 中的 Mn 掺杂导致系统带隙的增加。还研究了 vdWHs 的光学特性，发现 Mn 掺杂的 InSe/WSe2 的吸收强度在近红外和紫外区域增强。此外，InSe/WSe2 和 Mn 掺杂的 InSe/WSe2 中会产生内建电场，可以抑制光生电子-空穴对的复合。这项工作预测了通过引入掺杂剂来增强 InSe/WSe2 vdWHs 光学性能的可行性，