Results 21 to 30 of about 276 (171)

Effect of the f-Orbital Delocalization on the Ligand-Field Splitting Energies in Lanthanide-Containing Elpasolites [PDF]

, 2006
The ligand-field induced splitting energies of f-levels in lanthanide-containing elpasolites are derived using the first-principles universal orbital-free embedding formalism [Wesolowski and Warshel, J. Phys. Chem. 1993, 97, 8050].
Daul, Claude, Wesolowski, Tomasz Adam, Wesolowski, Tomasz A., Zbiri, Mohamed, Daul CA, Wesolowski TA, Zbiri M   +6 more
core   +1 more source

Accelerating Perovskite Solar Cell Development Through High‐Throughput Technologies: Computational Simulation, Automated Experimentation, and Intelligent Integration

Battery Energy, Volume 5, Issue 4, July 2026.
Moving beyond traditional trial‐and‐error, this review explores how integrating high‐throughput computational simulations, automated experimentation, and machine learning significantly accelerates perovskite solar cell development. By establishing intelligent, closed‐loop workflows, these synergistic technologies pave the way for fully autonomous ...
Yiming Wang, Ziwei Du, Yuhui Chen, Yicheng Qiu, Dong Yan, Bo Hou   +5 more
wiley   +1 more source

Defining of the Covalence Parameters in Cs2NaYCl6:Eu3+ and Cs2NaEuCl6 by the Optical Spectra [PDF]

, 2018
The influence of the excited configurations with the charge transfer on the Stark structure of the multiplets of Eu3+ ion in the elpasolites was investigated with the help of the modified crystal field Hamiltonian.
Fomicheva, L. A., Dunina, E. V., Kornienko, A. A.   +2 more
core   +1 more source

Turn Broad Into Narrow: Understanding the Pr3+ → Gd3+ Energy Transfer in Cs2NaYCl6

Advanced Optical Materials, Volume 14, Issue 22, 12 June 2026.
The energy transfer processes of Pr3+ in elpasolite‐like Cs2NaY1‐xGdxCl6: 1mol%$1 \,\mathrm{mol}\%$ Pr3+ is investigated by steady‐state and time‐resolved spectroscopy. An analysis of the multiexponential decays in the framework of the shell model of energy transfer suggests an occupation of both the Y and Na sites by Pr3+ in this host.
Tom Förster, Maximilian Stremel, Justus Helmbold, René Müller, Michael Cerepanov, Markus Suta   +5 more
wiley   +1 more source

Structure and Stability of the Iodide Elpasolite, Cs₂AgBiI₆

, 2023
Iodide elpasolites (or double perovskites, A2B′B″I6, B′ = M+, B″ = M3+) are predicted to be promising alternatives to lead-based perovskite semiconductors for photovoltaic and optoelectronic applications, but no iodide elpasolite has ever been ...
Sebastian T. Mergelsberg, James J. De Yoreo (7349714), James J. De Yoreo, Kyle T. Kluherz (6299069), Kyle T. Kluherz, Daniel R. Gamelin (1286040), Daniel R. Gamelin, Sebastian T. Mergelsberg (6557096)   +7 more
core   +1 more source

The Anionically All‐Boron‐Based Anti‐Perovskites Cs3[BH4][B12H12] and Cs3[BF4][B12H12]

Zeitschrift für anorganische und allgemeine Chemie, Volume 652, Issue 3, 25 February 2026.
The anionically all‐boron‐based colorless anti‐perovskites Cs3[BH4][B12H12] and Cs3[BF4][B12H12] can be obtained by isothermal evaporation from aqueous solutions of the underlying pseudo‐binary components Cs2[B12H12] and Cs[BH4] or Cs[BF4]. At ambient conditions, Cs3[BH4][B12H12] crystallizes trigonally (R3¯$\overline{3}$m) and transforms reversibly ...
Ioannis Tiritiris, Rouzbeh Aghaei Hakkak, Maryam Ranjbar, Thomas Schleid   +3 more
wiley   +1 more source

Pressure‐Induced Optoelectronic and Thermoelectric Tuning of Lead‐Free Vacancy‐Ordered Perovskite Rb2ZrI6: A First‐Principles Study

Journal of Chemistry, Volume 2026, Issue 1, 2026.
This under‐pressure study investigates structural, electronic, elastic, optical, and thermoelectric properties of the vacancy‐ordered perovskite Rb2ZrI6. The FP‐LAPW scheme was optimized on the basis of the PBEsol‐GGA functional, and the TB‐mBJ functional was used to obtain accurate measurements of the optoelectronic characteristics.
Anwar ul Haq, M. Amin, Badriah S. Almutairi, Sana Riaz, Abdullah Almohammedi, Ihtisham-ul Haq, Awais Ahmad, M. I. Khan, Ayman Chmayssem, Munawar Iqbal   +9 more
wiley   +1 more source

Spectroscopic studies, theoretical models and structural characterization. I. The elpasolites Cs2NaLnCl6, where Ln3+ = Er3+, Yb3+ [PDF]

, 1998
The stoichiometric elpasolites of the type Cs2NaLnCl6 are known to belong to the space group Fm3m(script O signh 5). The structural data of these elpasolites is both scare and rather limited and therefore a throughout experimental study is needed.
Acevedo, R., Tanner, P. A., Poblete, V.
core  

Bi–Sb Co‐Alloying Tunes Photoexcited State Dynamics in (4FPEA)4AgBi1−xSbxI8 Layered Double Perovskites through Structural Confinement

Advanced Optical Materials, Volume 13, Issue 36, December 19, 2025.
Lead‐free double perovskites are emerging alternatives to lead‐halide analogues, leveraging low toxicity and highly tunable chemical compositions. These materials possess unique carrier dynamics, often governed by self‐trapped exciton (STE)‐mediated recombination.
Joshua K. G. Karlsson, Sami Toikkonen, Noolu Srinivasa Manikanta Viswanath, Alejandro Cortés‐Villena, Raquel E. Galian, Noora Lamminen, G. Krishnamurthy Grandhi, Paola Vivo   +7 more
wiley   +1 more source

Elucidating the factors limiting the photovoltaic performance of mixed Sb-Bi halide elpasolite absorbers [PDF]

, 2022
Although Cs2AgBiBr6 halide elpasolites have gained substantial attention as potential nontoxic and stable alternatives to lead-halide perovskites, they are limited by their wide bandgaps >2.2 eV. Alloying with Sb into the pnictogen site has been shown to
Hoye, Robert, Friend, Richard, Friend, RH, Li, Zewei, Zewei Li, Huang, Yi-Teng, Szymon J. Zelewski, Joe Briscoe, Mohan, L, Mohan, Lokeshwari, Zelewski, Szymon, Hoye, RLZ, Huang, Y-T, Richard H. Friend, Briscoe, Joe, Yi-Teng Huang, Li, Z, Robert L. Z. Hoye, Lokeshwari Mohan, Zelewski, SJ, Briscoe, J   +20 more
core   +3 more sources