Li Yaobo, Min Jingjing, Jiang Yifan, Dong Tieshuan, Xu Dangdang, Feng Zhenzhen, Yan Yuli, Garoufalis Christos S, Baskoutas Sotirios, Shen Huaibin, Zeng Zaiping
Key Laboratory for Special Functional Materials of Ministry of Education, Collaborative Innovation Center of Nano Functional Materials and Applications, and School of Materials Science and Engineering, Henan University, Kaifeng, Henan 475001, People's Republic of China.
Institute for Computational Materials Science, School of Physics and Electronics, International Joint Research Laboratory of New Energy Materials and Devices of Henan Province, Henan University, Kaifeng, Henan 475001, People's Republic of China.
Nano Lett. 2024 Mar 13;24(10):3237-3242. doi: 10.1021/acs.nanolett.4c00173. Epub 2024 Mar 4.
Traditional semiconductor quantum dots of groups II-VI are key ingredients of next-generation display technology. Yet, the majority of them contain toxic heavy-metal elements, thus calling for alternative light-emitting materials. Herein, we have explored three novel categories of multicomponent compounds, namely, tetragonal II-III-VI porous ternary compounds, cubic I-II-VI ternary compounds, and cubic I-II-III-V quaternary compounds. This is achieved by judicious introduction of a "super atom" perspective and concurrently varying the solid-state lattice packing of involved super atoms or the population of surrounding counter cations. Based on first-principles calculations of 392 candidate materials with designed crystal structures, 53 highly stable materials have been screened. Strikingly, 34 of them are direct-bandgap semiconductors with emitting wavelengths covering the near-infrared and visible-light regions. This work provides a comprehensive database of highly efficient light-emitting materials, which may be of interest for a broad field of optoelectronic applications.
传统的II-VI族半导体量子点是下一代显示技术的关键组成部分。然而，它们中的大多数都含有有毒重金属元素，因此需要替代发光材料。在此，我们探索了三类新型多组分化合物，即四方II-III-VI多孔三元化合物、立方I-II-VI三元化合物和立方I-II-III-V四元化合物。这是通过明智地引入“超原子”观点并同时改变所涉及超原子的固态晶格堆积或周围抗衡阳离子的数量来实现的。基于对392种具有设计晶体结构的候选材料的第一性原理计算，筛选出了53种高度稳定的材料。令人惊讶的是，其中34种是直接带隙半导体，其发射波长覆盖近红外和可见光区域。这项工作提供了一个高效发光材料的综合数据库，这可能会引起广泛的光电应用领域的兴趣。
