Design Principle for Tetrahedral Semiconductors and Their Functional Derivatives: Cation Stabilizing Charged Cluster Network

Colloidalquantum dots (QDs) of groups II-VI and III-Vare key ingredients for next-generation light-emitting devices. Yet,many of them are heavy-element-containing or indirect bandgap, causinglimited choice of environmental friendly efficient light-emittingmaterials. Herein, we resolve this issue by exploring potential derivativesof the parent semiconductors, thus expanding the material space. Thekey to success is the discovery of a principle for designing thosematerials, namely, cation stabilizing charged cluster network. Guidedby this principle, three novel categories of cubic materials havebeen predicted, namely, porous binary compounds, I-II-VIternary compounds, and I-II-III-V quaternarycompounds. Using first-principles calculations, 65 realistic highlystable candidate materials have been theoretically screened. Theirstructural and compositional diversity enables a wide tunability ofemitting wavelength from far-infrared to ultraviolet region. Thiswork enriches the family of tetrahedral semiconductors and derivatives,which may be of interest for a broad field of optoelectronic applications.

Automated summary

By exploring potential derivatives of the parent semiconductors, we have resolved the issue of limited choice in environmental friendly efficient light-emitting materials, which are often heavy-element-containing or indirect bandgap.