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在MoSSe Bilayer中理解扭曲角度依赖的载体寿命

Tianqi Bao¹, Ning Li¹, Xue Jiang²

¹Key Laboratory of Materials Modification by Laser, Electron, and Ion Beams (Dalian University of Technology), Ministry of Education, Dalian 116024, China.

The journal of physical chemistry letters

|February 20, 2025

概括

简斯MoSSe双层中的扭曲角度影响电子孔重组,延长了扭曲配置中的载体寿命. 这影响了2D材料的设计,以实现高效的光电子和光催化.

科学领域:

材料科学材料科学材料科学
凝聚物质物理学凝聚物质物理学
量子化学是一个量子化学.

背景情况:

二维 (2D) 材料为先进的光电子和光催化器件提供可调节的层间相互作用.
2D材料中的载体动力学对设备性能至关重要,但却在很大程度上取决于结构参数,如扭转角度.

研究的目的:

调查扭曲角度对Janus MoSSe双层载体动态的影响.
了解层间相互作用和结构随机性如何影响电荷转移和电子孔重组.

主要方法:

在电子结构计算中使用时间依赖密度函数理论 (TD-DFT).
利用非adiabatic分子动力学 (NAMD) 来模拟载体动力学.
分析了取决于扭曲角度的电荷转移和电子孔重组时间.

主要成果:

超快速的电荷转移发生在70-500 fs内,主要独立于由于中间状态而导致的扭曲角度.
电子孔重组时间随着扭曲角度显著增加,在扭曲双层中达到133 ns (21.8°,38.2°).
扭曲双层中的结构随机性减少了非adiabatic合,延长了载体寿命.

结论:

扭曲角度是控制Janus MoSSe双层中载体寿命的关键参数.
在扭曲的配置中,弱化的层间相互作用提高了载体的耐用性.
结果为设计高效的二维光伏和耐用光催化剂提供了洞察力.

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