TY - JOUR
T1 - Efficient near-infrared phosphors discovered by parametrizing the Eu(II) 5d-to-4f energy gap
AU - Li, Shuxing
AU - Amachraa, Mahdi
AU - Chen, Chi
AU - Wang, Le
AU - Wang, Zhenbin
AU - Ong, Shyue Ping
AU - Xie, Rong-Jun
PY - 2022/6/1
Y1 - 2022/6/1
N2 - Inorganic materials with rare-earth activators (e.g., Ce, Eu) exhibit broad 5d-to-4f emission spectra characterized by a strong host material dependency. Despite extensive research, the development of an efficient and near-infrared (NIR) 5d-to-4f emission remains elusive. Herein, we introduce key descriptors of the Eu(II)-host interactions and predict the in-crystal 5d-to-4f energy gap with a root-mean-square error of ca. 0.03 eV (7.0 nm). By incorporating this luminescence predictor into a high-throughput screening of 223 nitride materials in the Inorganic Crystal Structure Database, we identify and experimentally validate (Sr,Ba)3Li4Si2N6:Eu(II) with NIR emissions of λem = 800 ∼ 830 nm and high quantum efficiencies (QEs) of 30% ∼ 40%, leading to an NIR light power ∼3× superior to prevailing NIR emitters. The ultralong λem and high QE stem from a coordinated energy transfer and an optimized electronic delocalization around Eu(II). This work provides a cost-efficient computational approach for discovering phosphors with desired emissions. © 2022 Elsevier Inc.
AB - Inorganic materials with rare-earth activators (e.g., Ce, Eu) exhibit broad 5d-to-4f emission spectra characterized by a strong host material dependency. Despite extensive research, the development of an efficient and near-infrared (NIR) 5d-to-4f emission remains elusive. Herein, we introduce key descriptors of the Eu(II)-host interactions and predict the in-crystal 5d-to-4f energy gap with a root-mean-square error of ca. 0.03 eV (7.0 nm). By incorporating this luminescence predictor into a high-throughput screening of 223 nitride materials in the Inorganic Crystal Structure Database, we identify and experimentally validate (Sr,Ba)3Li4Si2N6:Eu(II) with NIR emissions of λem = 800 ∼ 830 nm and high quantum efficiencies (QEs) of 30% ∼ 40%, leading to an NIR light power ∼3× superior to prevailing NIR emitters. The ultralong λem and high QE stem from a coordinated energy transfer and an optimized electronic delocalization around Eu(II). This work provides a cost-efficient computational approach for discovering phosphors with desired emissions. © 2022 Elsevier Inc.
KW - efficient NIR Eu(II) phosphor
KW - energy transfer
KW - feature engineering
KW - high-throughput screening
KW - MAP2: Benchmark
KW - structure-property mapping
UR - http://www.scopus.com/inward/record.url?scp=85131129154&partnerID=8YFLogxK
UR - https://www.scopus.com/record/pubmetrics.uri?eid=2-s2.0-85131129154&origin=recordpage
U2 - 10.1016/j.matt.2022.04.009
DO - 10.1016/j.matt.2022.04.009
M3 - RGC 21 - Publication in refereed journal
SN - 2590-2393
VL - 5
SP - 1924
EP - 1936
JO - Matter
JF - Matter
IS - 6
ER -