期刊
CHEMISTRY OF MATERIALS
卷 33, 期 9, 页码 3368-3378出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.chemmater.1c00645
关键词
-
资金
- ERC-PoC grant [403098]
- Italian Ministry of Education, University, and Research (MIUR)
The study found that one-dimensional aggregates are rare in molecular crystals, emphasizing the need to go beyond simple low-dimensional models. By analyzing a large set of data, materials with potential technological applications and uncommon properties were identified. Practical guidelines for designing materials with interesting optical properties were provided through insights from the study and the associated searchable database.
We computed the optical properties of a large set of molecular crystals (similar to 2200 structures) composed of molecules whose lowest excited states are strongly coupled and generate wide excitonic bands. Such bands are classified in terms of their dimensionality (1-, 2-, and 3-dimensional), the position of the optically allowed state in relation with the excitonic density of states, and the presence of Davydov splitting. The survey confirms that one-dimensional aggregates are rare in molecular crystals highlighting the need to go beyond the simple low-dimensional models. Furthermore, this large set of data is used to search for technologically interesting and less common properties. For instance, we considered the largest excitonic bandwidth that is achievable within known molecular crystals and identified materials with strong super-radiant states. Finally, we explored the possibility that strong excitonic coupling can be used to generate emissive states in the near-infrared region in materials formed by molecules with bright visible absorption and we could identify the maximum allowable red shift in this material class. These insights with the associated searchable database provide practical guidelines for designing materials with interesting optical properties.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据