Rational Design of Tetrahedral Derivatives as Efficient Light-Emitting Materials Based on "Super Atom" Perspective.
basic_science · Level V
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- Record sourced from PubMed, PMID 38437641.
- Also identified by DOI 10.1021/acs.nanolett.4c00173.
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Abstract
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<sub>2</sub>-VI<sub>4</sub> porous ternary compounds, cubic I<sub>2</sub>-II<sub>3</sub>-VI<sub>4</sub> ternary compounds, and cubic I-II-III<sub>3</sub>-V<sub>4</sub> 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.