Results 31 to 40 of about 454 (154)

The Importance of Metal Ion Impurity Bands in the Photoluminescence of Halide Double Perovskites

Advanced Optical Materials, Volume 13, Issue 17, June 17, 2025.
Many publications have associated emission spectral features of double perovskite halides in the region at 460–470 nm with “pristine” materials. This leads to not only false observations but also incorrect conclusions concerning the transformation of dark into bright excitons or boosting self‐trapped exciton emission.
Hei‐Yui Kai, Daiwen Xiao, Ka‐Leung Wong, Chang‐Kui Duan, Peter A. Tanner   +4 more
wiley   +1 more source

Not Just Another Crystal Field Software

Journal of Computational Chemistry, Volume 46, Issue 6, March 5, 2025.
NJA‐CFS is a Python toolkit for crystal field/ligand field calculations on transition metal and lanthanide complexes. It offers various parametrization schemes and tools for CF parameter manipulation and rotation. This manuscript details the theoretical foundations, compares results with experiments and ab initio calculations, and provides intuitive ...
Letizia Fiorucci, Enrico Ravera
wiley   +1 more source

AFLOW-ML: A RESTful API for machine-learning predictions of materials properties

, 2017
Machine learning approaches, enabled by the emergence of comprehensive databases of materials properties, are becoming a fruitful direction for materials analysis.
Carrete, Jesús, Curtarolo, Stefano, Gossett, Eric, Isayev, Olexandr, Legrain, Fleur, Mingo, Natalio, Oses, Corey, Rose, Frisco, Toher, Cormac, Tropsha, Alexander, Zurek, Eva   +10 more
core   +1 more source

4f-5d transitions of Pr3+ in elpasolite lattices [PDF]

, 2003
The 4f5d→4f2 emission spectra of Cs2MPrCl6 (M = Na,Li) and CS2NaYCl6:Pr3+ have been recorded at temperatures down to 10 K. The spectra of Pr3+ in the cubic host Cs2NaYCl6 are the most clearly resolved, and 15 transitions to terminal crystal field levels ...
Faucher, MD, Kwok, WM, Mak, CSK, Mikhailik, V, Phillips, DL, Tanner, PA   +5 more
core   +1 more source

Conduction Band Tuning by Controlled Alloying of Fe into Cs2AgBiBr6 Double Perovskite Powders

Advanced Functional Materials, Volume 34, Issue 50, December 9, 2024.
Here, it is shown that controlled alloying of Cs2AgBiBr6 with Fe3+ via mechanochemical synthesis results in a tunable absorption onset between 2.1 and ≈1 eV. First‐principles density functional theory calculations suggest that this bandgap reduction originates from a lowering of the conduction band upon the introduction of Fe3+. These findings open new
Huygen J. Jöbsis, Kostas Fykouras, Joost W.C. Reinders, Jacco van Katwijk, Joren M. Dorresteijn, Tjom Arens, Ina Vollmer, Loreta A. Muscarella, Linn Leppert, Eline M. Hutter   +9 more
wiley   +1 more source

Intervalence Charge Transfer luminescence: The anomalous luminescence of Cerium-doped Cs2LiLuCl6 elpasolite

, 2014
The existence of intervalence charge transfer (IVCT) luminescence is reported. It is shown that the so called anomalous luminescence of Ce-doped elpasolite Cs2LiLuCl6, which is characterized mainly by a very large Stokes shift and a very large band width,
Barandiaran, Zoila, Seijo, Luis
core   +1 more source

Wide‐Bandgap Perovskite‐Inspired Materials: Defect‐Driven Challenges for High‐Performance Optoelectronics

Advanced Functional Materials, Volume 34, Issue 50, December 9, 2024.
Wide‐bandgap and air‐stable perovskite‐inspired materials (PIMs) are low‐toxicity alternatives to lead‐halide perovskites (LHPs). However, the optoelectronic performance of PIMs is far inferior to that of the LHPs, particularly due to a high defect density.
G. Krishnamurthy Grandhi, David Hardy, Mokurala Krishnaiah, Brenda Vargas, Basheer Al‐Anesi, Mahesh P. Suryawanshi, Diego Solis‐Ibarra, Feng Gao, Robert L. Z. Hoye, Paola Vivo   +9 more
wiley   +1 more source

Phases of Anionic Ordering in Elpasolite Structures (Ordered Perovskites

Journal of Siberian Federal University. Mathematics & Physics, 2016
The 108 dissymmetric phases were obtained as a result of X anions ordering in elpasolite structure A2BB ′ X6 (ordered perovskite) using group theoretical methods. The critical order parameters which transform according to the irreducible representations of 􀀀 and X points of Brillouin zone of O5 h—Fm 3m space group were considered only.
Sevryukov, Roman G., Safonov, Ivan N., Molokeev, Maksim S., Misyul, Sergey V.   +3 more
openaire   +4 more sources

Elucidating the Role of Ligand Engineering on Local and Macroscopic Charge‐Carrier Transport in NaBiS2 Nanocrystal Thin Films

Advanced Functional Materials, Volume 34, Issue 29, July 17, 2024.
NaBiS2 has high air stability and strong absorption at and above its pseudo‐direct bandgap of 1.4 eV. However, the long‐chain organic ligands necessary for synthesis impede charge‐carrier transport in NaBiS2. Herein, both intra‐nanocrystal and inter‐nanocrystal charge‐carrier mobilities are enhanced through ligand exchange with inorganic iodide ligands,
Yi‐Teng Huang, Markus Schleuning, Hannes Hempel, Youcheng Zhang, Marin Rusu, Thomas Unold, Artem Musiienko, Orestis Karalis, Nora Jung, Szymon J. Zelewski, Andrew J. Britton, Natalie Ngoh, Weixin Song, Louise C. Hirst, Henning Sirringhaus, Samuel D. Stranks, Akshay Rao, Igal Levine, Robert L. Z. Hoye   +18 more
wiley   +1 more source

Structure and optical properties of high light output halide scintillators

, 2010
Structural and optical properties of several high light output halide scintillators and closely related materials are presented based on first principles calculations. The optical properties are based on the Engel-Vosko generalized gradient approximation
B. Frit, David J. Singh, G. Knoll, H. Blum, J. Trotter, L. Pauling, P. Blaha   +6 more
core   +1 more source