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, 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, China.
Nano Lett. 2023 May 24;23(10):4648-4653. doi: 10.1021/acs.nanolett.3c01352. Epub 2023 May 11.
Colloidal quantum dots (QDs) of groups II-VI and III-V are key ingredients for next-generation light-emitting devices. Yet, many of them are heavy-element-containing or indirect bandgap, causing limited choice of environmental friendly efficient light-emitting materials. Herein, we resolve this issue by exploring potential derivatives of the parent semiconductors, thus expanding the material space. The key to success is the discovery of a principle for designing those materials, namely, cation stabilizing charged cluster network. Guided by this principle, three novel categories of cubic materials have been predicted, namely, porous binary compounds, I-II-VI ternary compounds, and I-II-III-V quaternary compounds. Using first-principles calculations, 65 realistic highly stable candidate materials have been theoretically screened. Their structural and compositional diversity enables a wide tunability of emitting wavelength from far-infrared to ultraviolet region. This work enriches the family of tetrahedral semiconductors and derivatives, which may be of interest for a broad field of optoelectronic applications.
胶体量子点（QDs）属于 II-VI 族和 III-V 族，是下一代发光器件的关键组成部分。然而，其中许多量子点含有重金属元素或间接带隙，导致环境友好型高效发光材料的选择有限。在此，我们通过探索母体半导体的潜在衍生物来解决这个问题，从而扩展了材料空间。成功的关键是发现了一种设计这些材料的原则，即阳离子稳定带电团簇网络。在这一原则的指导下，我们预测了三类新型立方材料，即多孔二元化合物、I-II-VI 三元化合物和 I-II-III-V 四元化合物。通过第一性原理计算，从理论上筛选出了 65 种具有高稳定性的实际候选材料。这些材料的结构和组成多样性使发光波长能够从远红外调谐到紫外区域。这项工作丰富了四面体半导体及其衍生物家族，可能会引起光电应用领域的广泛关注。
