mater.scichina.com link.springer.com Published online 30 October 2019 | https://doi.org/10.1007/s40843-019-1211-2 Sci China Mater 2020, 63(2): 325–326 High-throughput DFT screening enables the discovery of a super-broadband white-emitting phosphor for high-CRI white LEDs Xiaoyong Huang Nowadays, solid-state white lighting technology based on phosphors-converted white light-emitting diodes (LEDs) has deeply penetrated in our daily life as next-generation light sources due to the benefit of energy saving and equipment miniaturization [1–3]. The development of new high-performance phosphor materials will promote the advance of white LEDs and thus further extend the impact of solid-state lighting technology in lighting, dis- plays and other applications. Currently, the white LEDs fabricated by using blue LED chips and YAG:Ce 3+ yellow phosphors suffer from low color-rendering index (CRI < 80) and high correlated color temperature (CCT ≈ 6494 K) owing to the cyan gap and lack of the red-light component [4,5], whereas the alternative white LED de- vices based on the combination of ultraviolet (UV) LED chips with tricolor (red, green, and blue) phosphors en- counter serious problems such as inevitable energy re- absorption and color variation [6–9]. Accordingly, it is urgent and challenging to discover new high-quality single-phased white-light-emitting materials with full- visible-spectrum emission to construct high-CRI white LEDs. Traditionally, researchers use the time-consuming and expensive trial-and-error approach to explore new materials for white LEDs. Just recently, reporting in Chemistry of Materials, Li and co-workers [10] demon- strated an inexpensive and easy way to find the first- known Eu 2+ -activated full-visible-spectrum phosphor of Sr 2 AlSi 2 O 6 N:Eu 2+ , based upon combining data mining of high-throughput density functional theory (DFT) calcu- lations and experimental validation. Impressively, the reported Sr 2 AlSi 2 O 6 N:Eu 2+ white-emitting phosphors showed a super-broadband emission with a bandwidth up to 230 nm, and the fabricated prototype UV-pumped white LED by employing only Sr 2 AlSi 2 O 6 N:Eu 2+ phosphor exhibited superior color quality (Ra = 97, R9 = 91, CCT = 3892 K), which was greater than that of commercial tri- color phosphor-converted LEDs. This work opens up new perspectives on finding desirable LED phosphor materials for high-color-quality solid-state lighting. In their recent work, Li and co-workers used the DFT prediction and following experimental validation to dis- cover the single-phased Eu 2+ -activated white-emitting LED phosphors. At first, the authors chose the relatively unexplored Sr−Al−Si−O−N quintenary chemistry as the target, and then they carried out high-throughput screening (Fig. 1a). Using a data-mined ionic substitution algorithm on all prototype structures in ICSD-2017, Li and co-workers generated a total of 496 new phosphor candidates containing these Sr−Al−Si−O−N elements and performed further DFT calculations to predict which would perform well as a phosphor. Finally, the Sr 2 AlSi 2 O 6 N compound emerged as the most promising candidate for Eu 2+ -activated broadband-emitting phos- phors because of its phase stability, large host band gap, and high Debye temperature. Subsequently, Li and co- workers successfully prepared pure-phased Sr 2 AlSi 2 O 6 N: Eu 2+ phosphors by using conventional high-temperature solid-state reaction method. Amazingly, they found that the as-prepared Sr 2 AlSi 2 O 6 N:Eu 2+ phosphors had a broadband absorption in the near-UV range (Fig. 1b), and under UV excitation these phosphors created a su- per-broadband white emission light in the 400–850 nm wavelength range with peak at 600 nm and bandwith of 230 nm (Fig. 1c), which can be attributed to the multiple luminescent centers for Eu 2+ activators. Importantly, the white-emitting Sr 2 AlSi 2 O 6 N:Eu 2+ phosphors exhibited high resistance to the thermal quenching (only 12% emission intensity loss at 150°C, see Fig. 1d), which was benefitial for practical LED applications. Notably, the authors fabricated a prototype white LED device by College of Physics and Optoelectronics, Taiyuan University of Technology, Taiyuan 030024, China Email: huangxy04@126.com SCIENCE CHINA Materials .............................. HIGHLIGHT February 2020 | Vol. 63 No.2 325 © Science China Press and Springer-Verlag GmbH Germany, part of Springer Nature 2019