过渡金属二硫属化物双层范德华异质结构中超快电荷转移过程的量子动力学研究

项目名称： 过渡金属二硫属化物双层范德华异质结构中超快电荷转移过程的量子动力学研究

项目编号： No.21503248

项目类型： 青年科学基金项目

立项/批准年度： 2016

项目学科： 数理科学和化学

项目作者： 谢宇

作者单位： 中国科学院青岛生物能源与过程研究所

项目金额： 21万元

中文摘要： 过渡金属二硫属化物范德华异质结构表现出很好的光电转换能力，是良好的光检测和光伏材料。电荷转移是光电转化过程的关键，2014年最新的研究表明在这种新型材料中存在超快的光诱导电荷转移过程。对于如此复杂体系（上千个振动自由度）中原子核与电子之间存在强耦合的超快过程，常用的理论方法难以处理，而多层多组态含时Hartree方法（ML-MCTDH）可以精确处理上千个自由度的非绝热过程。因此，本项目考虑结合ML-MCTDH和量化方法建立一套系统全量子水平的研究手段，描述过渡金属二硫属化物范德华异质结构中光诱导超快电荷转移问题，探索材料种类和分子振动对电荷转移过程的影响。该项目可以从本质上理解这种新型材料中超快电荷转移过程，为设计新型材料提供帮助；发展全量子水平处理多电子态多自由度大体系中非绝热过程的方法在理论本身也极有意义。

中文关键词： 过渡金属二硫属化物；范德华异质结构；超快电荷转移；量子动力学；光伏

英文摘要： The van der Waals heterostructures of transition metal dichalcogenides exhibit ability of photoelectric conversion. So they are very good optoelectronic and photovoltaic materials. Photo-induced charge transfer process plays key roles in photoelectric conversion. Recently, they attract attention of experimental scientists and it has been proved by them that the photo-induced charge transfer process is ultrafast in 2014, which means the strong nuclei-electron coupling. As a result, common theoretical methods are not suitable to deal with these systems. Multilayer multi-configuration time-dependent hartree (ML-MCTDH) method can deal with systems with thousands of degrees of freedom. So, we consider combining ML-MCTDH and quantum chemistry methods to construct a full quantum scheme to describe the ultrafast photo-induced charge transfer process in the van der Waals heterostructures of transition metal dichalcogenides and to investigate the effect of material kinds and molecular vibration. This project does favor to understand the charge transfer process in this new kind of materials in nature and can help us to design them. In the meantime, the development of the method to treat non-adiabatic process in system with thousands of degrees is also theoretically very significant.

英文关键词： transition metal dichalcogenides;van der Waals heterostructures;ultrafast charge transfer;quantum dynamics;photovoltaic