Density Functional Characterization of the 4f-Relevant Electronic Transitions of Lanthanide-Doped Lu2 O3 Luminescence Materials

Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry
Junling MengHongjie Zhang

Abstract

Herein, we present a theoretical study on trivalent-lanthanide-substituted luminescence materials (Lu2 O3  : Ln; with Ln=Nd, Sm, Eu, Gd, Tb, Dy, Ho, Er, Tm, Yb) by using first-principles calculations based on the Coulomb-corrected density functional theory (DFT+U). Large-scale calculations of electronic the structure are carried out with the goal of pinpointing the 4f-relevant electronic transition rule and optical features of Lu2 O3  : Ln systems. A characteristic double "zigzag" pattern for Ln3+ and Ln2+ energy levels is observed. Accordingly, four types of electric-dipole allowed transition modes are predicted in the lanthanide-doped Lu2 O3 family, with Lu2 O3  : Eu and Lu2 O3  : Yb showing superior absorption features. Finally, this 4f-controlled electronic transition image provides useful guidance for designing new luminescence materials with desired properties.

References

Jan 15, 1986·Physical Review. B, Condensed Matter·L F Mattheiss, D R Hamann
Dec 15, 1994·Physical Review. B, Condensed Matter·P E Blöchl
Jan 1, 1993·Physical Review. B, Condensed Matter·G Kresse, J Hafner
Oct 28, 1996·Physical Review Letters·J P PerdewM Ernzerhof
Sep 15, 1944·Proceedings of the National Academy of Sciences of the United States of America·F D Murnaghan
Aug 8, 2009·The Journal of Physical Chemistry. a·Goar Sánchez-SanzZoila Barandiarán
Nov 11, 2009·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Lixin NingZhifeng Cui
Jun 22, 2017·The Journal of Physical Chemistry Letters·Zoila BarandiaránLuis Seijo

❮ Previous
Next ❯

Related Concepts

Trending Feeds

COVID-19

Coronaviruses encompass a large family of viruses that cause the common cold as well as more serious diseases, such as the ongoing outbreak of coronavirus disease 2019 (COVID-19; formally known as 2019-nCoV). Coronaviruses can spread from animals to humans; symptoms include fever, cough, shortness of breath, and breathing difficulties; in more severe cases, infection can lead to death. This feed covers recent research on COVID-19.

Blastomycosis

Blastomycosis fungal infections spread through inhaling Blastomyces dermatitidis spores. Discover the latest research on blastomycosis fungal infections here.

Nuclear Pore Complex in ALS/FTD

Alterations in nucleocytoplasmic transport, controlled by the nuclear pore complex, may be involved in the pathomechanism underlying multiple neurodegenerative diseases including Amyotrophic Lateral Sclerosis and Frontotemporal Dementia. Here is the latest research on the nuclear pore complex in ALS and FTD.

Applications of Molecular Barcoding

The concept of molecular barcoding is that each original DNA or RNA molecule is attached to a unique sequence barcode. Sequence reads having different barcodes represent different original molecules, while sequence reads having the same barcode are results of PCR duplication from one original molecule. Discover the latest research on molecular barcoding here.

Chronic Fatigue Syndrome

Chronic fatigue syndrome is a disease characterized by unexplained disabling fatigue; the pathology of which is incompletely understood. Discover the latest research on chronic fatigue syndrome here.

Evolution of Pluripotency

Pluripotency refers to the ability of a cell to develop into three primary germ cell layers of the embryo. This feed focuses on the mechanisms that underlie the evolution of pluripotency. Here is the latest research.

Position Effect Variegation

Position Effect Variagation occurs when a gene is inactivated due to its positioning near heterochromatic regions within a chromosome. Discover the latest research on Position Effect Variagation here.

STING Receptor Agonists

Stimulator of IFN genes (STING) are a group of transmembrane proteins that are involved in the induction of type I interferon that is important in the innate immune response. The stimulation of STING has been an active area of research in the treatment of cancer and infectious diseases. Here is the latest research on STING receptor agonists.

Microbicide

Microbicides are products that can be applied to vaginal or rectal mucosal surfaces with the goal of preventing, or at least significantly reducing, the transmission of sexually transmitted infections. Here is the latest research on microbicides.