Abstract The electronic properties of MoS2 monolayer with various levels of Mn incorporation are investigated using the Heyd-Scuseria-Enrzerhof hybrid functional. Four Mn doping concentrations are considered: 2.78%, 6.25%, 11% and 25%. Results show that, with the increasing Mn doping, the Mn-induced intermediate band (IB) ranges from the localized to dispersive states, effectively acting as a stepping stone to help relay valence electrons to the conduction band. Simultaneously, the IB divides the band gap into narrower subgaps, inducing significant band-gap reduction. The combined effects of the IB widening and the band-gap narrowing engineer the band structure to extend the optical absorption of MoS2 monolayer into the long-wavelength region of solar irradiance. Detailed formation-energy calculations reveal a high favorability for Mn to substitute Mo in MoS2 monolayer under the Mo-poor condition. This work provides a fundamental guidance for broadening the functional applications of MoS2 monolayer in photocatalysis, photovoltaic cells and other photonic devices.

中文翻译：

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Mn掺杂MoS2单层能带工程的第一性原理研究

摘要 使用 Heyd-Scuseria-Enrzerhof 杂化泛函研究了具有不同 Mn 掺入水平的 MoS2 单层的电子性质。考虑了四种 Mn 掺杂浓度：2.78%、6.25%、11% 和 25%。结果表明，随着 Mn 掺杂的增加，Mn 诱导的中间带 (IB) 从局域态到色散态，有效地充当帮助将价电子传递到导带的垫脚石。同时，IB 将带隙分成更窄的子带隙，导致带隙显着减小。IB 加宽和带隙变窄的综合效应设计了能带结构，将 MoS2 单层的光吸收扩展到太阳辐照度的长波长区域。详细的形成能计算表明，在贫钼条件下，Mn 很容易取代 MoS2 单层中的 Mo。这项工作为拓宽 MoS2 单层在光催化、光伏电池和其他光子器件中的功能应用提供了基本指导。