Results 31 to 40 of about 260 (165)

Six metal cations in one double perovskite: exploring complexity of chloride elpasolites by high-throughput experimentation [PDF]

A high-throughput screening of lead-free double chloride perovskites Cs2MIMIIICl6 is performed combining combinatorial robot-assisted synthesis with accelerated structural and spectral characterizations.
Hauch, Jens, Brabec, Christoph, Brabec, Christoph J., Stroyuk, Oleksandr, Daum, Manuel, Raievska, Oleksandra   +5 more
core   +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

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

Crystalline electric field of the bromo-elpasolites Cs₂NaRBr₆ (R=rare earth) determined by inelastic neutron scattering

, 1997
The rare-earth based bromo-elpasolites Cs2NaRBr6 (R=Ce, Pr, Nd, Tb, Dy, Ho, Er, Tm, Yb) were synthesized and subsequently studied by inelastic neutron scattering.
Furrer, Albert (author), Güdel, Hans Ueli (author)   +1 more
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

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

Lead‐Free Perovskites and Metal Halides for Resistive Switching Memory and Artificial Synapse

Small Structures, Volume 5, Issue 6, June 2024.
Transitioning from lead‐based to lead‐free halide perovskites and their derivatives is vital for advancing metal halide‐based resistive switching memory and artificial synapse toward commercialization. This review introduces the fundamentals of lead‐free metal halides used in memristors, comprehensively summarizes the recent progress in the field, and ...
Bo Wei Zhang, Chun‐Ho Lin, Shruti Nirantar, EQ Han, Yurou Zhang, Zitong Wang, Miaoqiang Lyu, Lianzhou Wang   +7 more
wiley   +1 more source

Striking Change in Radiative Lifetime and Asymmetry Ratio with Temperature for the Double Perovskite Cs2NaEuCl6

Advanced Optical Materials, Volume 12, Issue 10, April 4, 2024.
It is unusual to have a decrease in lifetime with temperature due to an increase in radiative rate. Normally, the decrease is due to an increase in nonradiative rate. The use of the europium ion as an indicator of changes in site symmetry with temperature has severe limitations. Abstract The measurement of quantum yield (QY) is an important process for
Daiwen Xiao, Hei‐Yui Kai, Guohua Jia, Ka‐Leung Wong, Peter A. Tanner   +4 more
wiley   +1 more source

A Density Functional Theory Insight into Structural, Mechanical, and Optical Properties of Rb2LiTlF6 Double Perovskite

Advanced Engineering Materials, Volume 26, Issue 5, March 2024.
In this article, the results on the geometrical, electronic, energetic, mechanical, and optical properties of Rb2LiTlF6 are reported for the first time from an abinitio approach accompanied by a glimse of its anticipated applications. This work serves as a basic guide that will inspire future scientific studies on cubic phase of Rb2LiTlF6 double ...
Elkana K. Rugut, Nnditshedzeni E. Maluta, Regina R. Maphanga, Refilwe E. Mapasha, Joseph K. Kirui   +4 more
wiley   +1 more source

Ab initio model potential embedded-cluster study of the ground and lowest excited states of Cr3+ defects in the elpasolites Cs2NaYCl6 and Cs2NaYBr6

, 1998
In this paper we present the results of an ab initio model potential (AIMP) embedded-cluster study of the ground and lowest excited states of Cr3+ defects in the elpasolites Cs2NaYCl6 and Cs2NaYBr6; complete active space SCF (CASSCF) and averaged coupled-
Seijo, L, Al-Abdalla, A, Barandiaran, Z, Lindh, Roland,   +3 more
core   +1 more source