In #PRXEnergy: Using crystal structure predictions, ab initio molecular dynamics simulations, and quasi-harmonic free energy calculations, new study finds stable and metastable phases and temperature-induced transitions in silver-based chalcohalide antiperovskites. ⚛️🧪
🔗 go.aps.org/44gK2Js
🔗 go.aps.org/44gK2Js
April 4, 2025 at 6:13 PM
In #PRXEnergy: Using crystal structure predictions, ab initio molecular dynamics simulations, and quasi-harmonic free energy calculations, new study finds stable and metastable phases and temperature-induced transitions in silver-based chalcohalide antiperovskites. ⚛️🧪
🔗 go.aps.org/44gK2Js
🔗 go.aps.org/44gK2Js
Check out our latest:
Silyl Hot-Injection Versus Thiocyanate Heat-Up Synthesis of Chalcohalides: Pushing the Size and Composition Envelope | Chemistry of Materials' special issue honoring the outstanding contributions of Prof. Mercouri Kanatzidis. pubs.acs.org/doi/10.1021/...
Silyl Hot-Injection Versus Thiocyanate Heat-Up Synthesis of Chalcohalides: Pushing the Size and Composition Envelope | Chemistry of Materials' special issue honoring the outstanding contributions of Prof. Mercouri Kanatzidis. pubs.acs.org/doi/10.1021/...
Silyl Hot-Injection Versus Thiocyanate Heat-Up Synthesis of Chalcohalides: Pushing the Size and Composition Envelope
Chalcohalide semiconductors are rapidly gaining traction as stable, biocompatible materials for energy conversion applications. While the solid-state synthesis of bulk chalcohalides is relatively well...
pubs.acs.org
March 5, 2026 at 2:19 PM
Check out our latest:
Silyl Hot-Injection Versus Thiocyanate Heat-Up Synthesis of Chalcohalides: Pushing the Size and Composition Envelope | Chemistry of Materials' special issue honoring the outstanding contributions of Prof. Mercouri Kanatzidis. pubs.acs.org/doi/10.1021/...
Silyl Hot-Injection Versus Thiocyanate Heat-Up Synthesis of Chalcohalides: Pushing the Size and Composition Envelope | Chemistry of Materials' special issue honoring the outstanding contributions of Prof. Mercouri Kanatzidis. pubs.acs.org/doi/10.1021/...
Cierto! Allá va! journals.aps.org/prb/abstract...
Chromium chalcohalide Janus monolayer ferromagnets with perpendicular magnetic anisotropy and high Curie temperature
Using density functional theory, we revisit the magnetic properties of a recently proposed family of noncentrosymmetric two-dimensional magnetic materials, chromium chalcohalide monolayers, $\mathrm{C...
journals.aps.org
July 27, 2026 at 4:43 PM
Cierto! Allá va! journals.aps.org/prb/abstract...
It's always nice when someone comes for an internship in your group and gets a paper out of it 🤩. Congratulations Radja et al. ! #chalcohalide #semiconductors #thin-films #photodetectors #MiMpaper
www.sciencedirect.com/science/arti...
www.sciencedirect.com/science/arti...
From binary chalcogenide Sb2S3 to mixed-cation chalcohalide (Sb,Bi)SI thin films with tunable bandgap and photoconductivity
Pnictogen chalcogenides and chalcohalides represent an emerging class of solid-state materials whose electronic structure and transport properties can…
www.sciencedirect.com
March 9, 2026 at 3:49 PM
It's always nice when someone comes for an internship in your group and gets a paper out of it 🤩. Congratulations Radja et al. ! #chalcohalide #semiconductors #thin-films #photodetectors #MiMpaper
www.sciencedirect.com/science/arti...
www.sciencedirect.com/science/arti...
Chalcogen Vacancies Rule Charge Recombination in Pnictogen Chalcohalide Solar-Cell Absorbers
https://arxiv.org/pdf/2504.18089
Cibrán López, Seán R. Kavanagh, Pol Benítez, Edgardo Saucedo, Aron Walsh, David O. Scanlon, Claudio Cazorla.
https://arxiv.org/pdf/2504.18089
Cibrán López, Seán R. Kavanagh, Pol Benítez, Edgardo Saucedo, Aron Walsh, David O. Scanlon, Claudio Cazorla.
https://arxiv.org/abs/2504.18089
arXiv abstract link
arxiv.org
April 28, 2025 at 4:30 AM
Chalcogen Vacancies Rule Charge Recombination in Pnictogen Chalcohalide Solar-Cell Absorbers
https://arxiv.org/pdf/2504.18089
Cibrán López, Seán R. Kavanagh, Pol Benítez, Edgardo Saucedo, Aron Walsh, David O. Scanlon, Claudio Cazorla.
https://arxiv.org/pdf/2504.18089
Cibrán López, Seán R. Kavanagh, Pol Benítez, Edgardo Saucedo, Aron Walsh, David O. Scanlon, Claudio Cazorla.
Machine Learning-Accelerated Band-Edge Engineering of Pnictogen Chalcohalide Solid Solutions for Solar Energy Technologies
https://arxiv.org/pdf/2608.16611
Cibrán López, David Rovira, Edgardo Saucedo, Claudio Cazorla.
https://arxiv.org/pdf/2608.16611
Cibrán López, David Rovira, Edgardo Saucedo, Claudio Cazorla.
https://arxiv.org/abs/2608.16611
arXiv abstract link
arxiv.org
August 20, 2026 at 2:59 PM
Machine Learning-Accelerated Band-Edge Engineering of Pnictogen Chalcohalide Solid Solutions for Solar Energy Technologies
https://arxiv.org/pdf/2608.16611
Cibrán López, David Rovira, Edgardo Saucedo, Claudio Cazorla.
https://arxiv.org/pdf/2608.16611
Cibrán López, David Rovira, Edgardo Saucedo, Claudio Cazorla.
Machine Learning-Accelerated Band-Edge Engineering of Pnictogen Chalcohalide Solid Solutions for Solar Energy Technologies
https://arxiv.org/pdf/2608.16611
Cibrán López, David Rovira, Edgardo Saucedo, Claudio Cazorla.
https://arxiv.org/pdf/2608.16611
Cibrán López, David Rovira, Edgardo Saucedo, Claudio Cazorla.
https://arxiv.org/abs/2608.16611
arXiv abstract link
arxiv.org
August 20, 2026 at 7:47 AM
Machine Learning-Accelerated Band-Edge Engineering of Pnictogen Chalcohalide Solid Solutions for Solar Energy Technologies
https://arxiv.org/pdf/2608.16611
Cibrán López, David Rovira, Edgardo Saucedo, Claudio Cazorla.
https://arxiv.org/pdf/2608.16611
Cibrán López, David Rovira, Edgardo Saucedo, Claudio Cazorla.
Cibr\'an L\'opez, David Rovira, Edgardo Saucedo, Claudio Cazorla: Machine Learning-Accelerated Band-Edge Engineering of Pnictogen Chalcohalide Solid Solutions for Solar Energy Technologies https://arxiv.org/abs/2608.16611 https://arxiv.org/pdf/2608.16611 https://arxiv.org/html/2608.16611
August 18, 2026 at 6:53 AM
Cibr\'an L\'opez, David Rovira, Edgardo Saucedo, Claudio Cazorla: Machine Learning-Accelerated Band-Edge Engineering of Pnictogen Chalcohalide Solid Solutions for Solar Energy Technologies https://arxiv.org/abs/2608.16611 https://arxiv.org/pdf/2608.16611 https://arxiv.org/html/2608.16611
Machine Learning-Accelerated Band-Edge Engineering of Pnictogen Chalcohalide Solid Solutions for Solar Energy Technologies
https://arxiv.org/pdf/2608.16611
Cibrán López, David Rovira, Edgardo Saucedo, Claudio Cazorla.
https://arxiv.org/pdf/2608.16611
Cibrán López, David Rovira, Edgardo Saucedo, Claudio Cazorla.
https://arxiv.org/abs/2608.16611
arXiv abstract link
arxiv.org
August 18, 2026 at 4:01 AM
Machine Learning-Accelerated Band-Edge Engineering of Pnictogen Chalcohalide Solid Solutions for Solar Energy Technologies
https://arxiv.org/pdf/2608.16611
Cibrán López, David Rovira, Edgardo Saucedo, Claudio Cazorla.
https://arxiv.org/pdf/2608.16611
Cibrán López, David Rovira, Edgardo Saucedo, Claudio Cazorla.
Podéis consultar el trabajo publicado en el siguiente enlace: journals.aps.org/prb/abstract...
Chromium chalcohalide Janus monolayer ferromagnets with perpendicular magnetic anisotropy and high Curie temperature
Using density functional theory, we revisit the magnetic properties of a recently proposed family of noncentrosymmetric two-dimensional magnetic materials, chromium chalcohalide monolayers, $\mathrm{C...
journals.aps.org
July 27, 2026 at 4:42 PM
Podéis consultar el trabajo publicado en el siguiente enlace: journals.aps.org/prb/abstract...
Featured #paper: "Design of Sodium Chalcohalide Solid Electrolytes with Mixed Anions for Solid-State Sodium-Ion Batteries" by @westernuresearch.bsky.social used our HXMA beamline.
https://advanced.onlinelibrary.wiley.com/doi/10.1002/adfm.202516657 👈
https://advanced.onlinelibrary.wiley.com/doi/10.1002/adfm.202516657 👈
Design of Sodium Chalcohalide Solid Electrolytes with Mixed Anions for All‐Solid‐State Sodium‐Ion Batteries
A novel family of sodium hafnium chalcohalide SSEs is designed with dual-anion frameworks. Compared to the halide SSEs, the mixed anion chalcohalide framework exhibits a more compact morphology, impr...
advanced.onlinelibrary.wiley.com
October 26, 2025 at 6:19 PM
Featured #paper: "Design of Sodium Chalcohalide Solid Electrolytes with Mixed Anions for Solid-State Sodium-Ion Batteries" by @westernuresearch.bsky.social used our HXMA beamline.
https://advanced.onlinelibrary.wiley.com/doi/10.1002/adfm.202516657 👈
https://advanced.onlinelibrary.wiley.com/doi/10.1002/adfm.202516657 👈
Liu, Cai, Xie, Mei, Zhang, Jin, Ji, Zhang, Zhang: Field-induced multipolar character in the dipolar ground state of the honeycomb rare-earth chalcohalide NdOF https://arxiv.org/abs/2605.29896 https://arxiv.org/pdf/2605.29896 https://arxiv.org/html/2605.29896
May 29, 2026 at 6:53 AM
Liu, Cai, Xie, Mei, Zhang, Jin, Ji, Zhang, Zhang: Field-induced multipolar character in the dipolar ground state of the honeycomb rare-earth chalcohalide NdOF https://arxiv.org/abs/2605.29896 https://arxiv.org/pdf/2605.29896 https://arxiv.org/html/2605.29896
Metal Halide Perovskite/Chalcohalide Heterojunctions for the Photoinduced Oxidative Coupling of p-substituted Thiophenols
https://arxiv.org/pdf/2606.09194
Anna Cabona et al.
https://arxiv.org/pdf/2606.09194
Anna Cabona et al.
https://arxiv.org/abs/2606.09194
arXiv abstract link
arxiv.org
June 9, 2026 at 4:01 AM
Metal Halide Perovskite/Chalcohalide Heterojunctions for the Photoinduced Oxidative Coupling of p-substituted Thiophenols
https://arxiv.org/pdf/2606.09194
Anna Cabona et al.
https://arxiv.org/pdf/2606.09194
Anna Cabona et al.
Chromium chalcohalide Janus monolayer ferromagnets with perpendicular magnetic anisotropy and high Curie temperature
https://arxiv.org/pdf/2606.07138
M. Bosnar, J.M. Lendinez, A.Yu. Vyazovskaya, I.Yu. Sklyadneva, R. Heid, S. V. Eremeev, U. Atxitia, S. Gallego, E.V. Chulkov, A. Arnau, M.M. Otrokov.
https://arxiv.org/pdf/2606.07138
M. Bosnar, J.M. Lendinez, A.Yu. Vyazovskaya, I.Yu. Sklyadneva, R. Heid, S. V. Eremeev, U. Atxitia, S. Gallego, E.V. Chulkov, A. Arnau, M.M. Otrokov.
https://arxiv.org/abs/2606.07138
arXiv abstract link
arxiv.org
June 8, 2026 at 4:00 AM
Chromium chalcohalide Janus monolayer ferromagnets with perpendicular magnetic anisotropy and high Curie temperature
https://arxiv.org/pdf/2606.07138
M. Bosnar, J.M. Lendinez, A.Yu. Vyazovskaya, I.Yu. Sklyadneva, R. Heid, S. V. Eremeev, U. Atxitia, S. Gallego, E.V. Chulkov, A. Arnau, M.M. Otrokov.
https://arxiv.org/pdf/2606.07138
M. Bosnar, J.M. Lendinez, A.Yu. Vyazovskaya, I.Yu. Sklyadneva, R. Heid, S. V. Eremeev, U. Atxitia, S. Gallego, E.V. Chulkov, A. Arnau, M.M. Otrokov.
Halide Perovskite-Chalcohalide Nanocrystal Heterostructures as a Platform for the Synthesis and Investigation of the CsPbCl3-CsPbI3 Epitaxial Interface
https://arxiv.org/pdf/2512.06766
Nikolaos Livakas et al.
https://arxiv.org/pdf/2512.06766
Nikolaos Livakas et al.
https://arxiv.org/abs/2512.06766
arXiv abstract link
arxiv.org
December 9, 2025 at 5:10 AM
Halide Perovskite-Chalcohalide Nanocrystal Heterostructures as a Platform for the Synthesis and Investigation of the CsPbCl3-CsPbI3 Epitaxial Interface
https://arxiv.org/pdf/2512.06766
Nikolaos Livakas et al.
https://arxiv.org/pdf/2512.06766
Nikolaos Livakas et al.
Defect-Limited Efficiency of Pnictogen Chalcohalide Solar Cells
https://arxiv.org/pdf/2512.01531
Cibrán López, Seán R. Kavanagh, Pol Benítez, Edgardo Saucedo, Aron Walsh, David O. Scanlon, Claudio Cazorla.
https://arxiv.org/pdf/2512.01531
Cibrán López, Seán R. Kavanagh, Pol Benítez, Edgardo Saucedo, Aron Walsh, David O. Scanlon, Claudio Cazorla.
https://arxiv.org/abs/2512.01531
arXiv abstract link
arxiv.org
December 2, 2025 at 6:38 AM
Defect-Limited Efficiency of Pnictogen Chalcohalide Solar Cells
https://arxiv.org/pdf/2512.01531
Cibrán López, Seán R. Kavanagh, Pol Benítez, Edgardo Saucedo, Aron Walsh, David O. Scanlon, Claudio Cazorla.
https://arxiv.org/pdf/2512.01531
Cibrán López, Seán R. Kavanagh, Pol Benítez, Edgardo Saucedo, Aron Walsh, David O. Scanlon, Claudio Cazorla.
Copper delocalization leads to ultralow thermal conductivity in chalcohalide CuBiSeCl2
https://arxiv.org/pdf/2412.03976
Yuzhou Hao, Junwei Che, Xiaoying Wang, Xuejie Li, Jun Sun, Xiangdong Ding, Turab Lookman, Zhibin Gao
https://arxiv.org/pdf/2412.03976
Yuzhou Hao, Junwei Che, Xiaoying Wang, Xuejie Li, Jun Sun, Xiangdong Ding, Turab Lookman, Zhibin Gao
https://arxiv.org/abs/2412.03976
arXiv abstract link
arxiv.org
December 6, 2024 at 3:21 AM
Copper delocalization leads to ultralow thermal conductivity in chalcohalide CuBiSeCl2
https://arxiv.org/pdf/2412.03976
Yuzhou Hao, Junwei Che, Xiaoying Wang, Xuejie Li, Jun Sun, Xiangdong Ding, Turab Lookman, Zhibin Gao
https://arxiv.org/pdf/2412.03976
Yuzhou Hao, Junwei Che, Xiaoying Wang, Xuejie Li, Jun Sun, Xiangdong Ding, Turab Lookman, Zhibin Gao
Starting with a visit to London in 2023, Cibrán began a deep dive on defects in pnictogen chalcohalides (BiChX), finding the chalcogen vacancy to dominate recombination (similar to Sb2Se3!).
He shows that selective anion substitutions can mitigate their effect!
pubs.acs.org/doi/10.1021/...
He shows that selective anion substitutions can mitigate their effect!
pubs.acs.org/doi/10.1021/...
Chalcogen Vacancies Rule Charge Recombination in Pnictogen Chalcohalide Solar-Cell Absorbers
Pnictogen chalcohalides (MChX) represent an emerging class of nontoxic photovoltaic absorbers, valued for their favorable synthesis conditions and optoelectronic properties. Despite their proposed def...
pubs.acs.org
July 2, 2025 at 2:02 PM
Starting with a visit to London in 2023, Cibrán began a deep dive on defects in pnictogen chalcohalides (BiChX), finding the chalcogen vacancy to dominate recombination (similar to Sb2Se3!).
He shows that selective anion substitutions can mitigate their effect!
pubs.acs.org/doi/10.1021/...
He shows that selective anion substitutions can mitigate their effect!
pubs.acs.org/doi/10.1021/...
Anna Cabona, et al.: Metal Halide Perovskite/Chalcohalide Heterojunctions for the Photoinduced Oxidative Coupling of p-substituted Thiophenols https://arxiv.org/abs/2606.09194 https://arxiv.org/pdf/2606.09194 https://arxiv.org/html/2606.09194
June 9, 2026 at 6:52 AM
Anna Cabona, et al.: Metal Halide Perovskite/Chalcohalide Heterojunctions for the Photoinduced Oxidative Coupling of p-substituted Thiophenols https://arxiv.org/abs/2606.09194 https://arxiv.org/pdf/2606.09194 https://arxiv.org/html/2606.09194
M. Bosnar, et al.: Chromium chalcohalide Janus monolayer ferromagnets with perpendicular magnetic anisotropy and high Curie temperature https://arxiv.org/abs/2606.07138 https://arxiv.org/pdf/2606.07138 https://arxiv.org/html/2606.07138
June 8, 2026 at 6:52 AM
M. Bosnar, et al.: Chromium chalcohalide Janus monolayer ferromagnets with perpendicular magnetic anisotropy and high Curie temperature https://arxiv.org/abs/2606.07138 https://arxiv.org/pdf/2606.07138 https://arxiv.org/html/2606.07138
Nikolaos Livakas, et al.: Halide Perovskite-Chalcohalide Nanocrystal Heterostructures as a Platform for the Synthesis and Investigation of the CsPbCl3-CsPbI3 Epitaxial Interface https://arxiv.org/abs/2512.06766 https://arxiv.org/pdf/2512.06766 https://arxiv.org/html/2512.06766
December 9, 2025 at 6:42 AM
Nikolaos Livakas, et al.: Halide Perovskite-Chalcohalide Nanocrystal Heterostructures as a Platform for the Synthesis and Investigation of the CsPbCl3-CsPbI3 Epitaxial Interface https://arxiv.org/abs/2512.06766 https://arxiv.org/pdf/2512.06766 https://arxiv.org/html/2512.06766
Cibr\'an L\'opez, Se\'an R. Kavanagh, Pol Ben\'itez, Edgardo Saucedo, Aron Walsh, David O. Scanlon, Claudio Cazorla: Defect-Limited Efficiency of Pnictogen Chalcohalide Solar Cells https://arxiv.org/abs/2512.01531 https://arxiv.org/pdf/2512.01531 https://arxiv.org/html/2512.01531
December 2, 2025 at 6:43 AM
Cibr\'an L\'opez, Se\'an R. Kavanagh, Pol Ben\'itez, Edgardo Saucedo, Aron Walsh, David O. Scanlon, Claudio Cazorla: Defect-Limited Efficiency of Pnictogen Chalcohalide Solar Cells https://arxiv.org/abs/2512.01531 https://arxiv.org/pdf/2512.01531 https://arxiv.org/html/2512.01531
properties of mixed-metal chalcohalide compounds. Furthermore, the electron donor sites (M(II) and M(III)) can be used to finetune the material properties to desired applications. These design rules enable precise tailoring of mixed-metal chalcohalide [6/7 of https://arxiv.org/abs/2505.19882v1]
May 27, 2025 at 6:15 AM
properties of mixed-metal chalcohalide compounds. Furthermore, the electron donor sites (M(II) and M(III)) can be used to finetune the material properties to desired applications. These design rules enable precise tailoring of mixed-metal chalcohalide [6/7 of https://arxiv.org/abs/2505.19882v1]
crystal structure. Using a two-step physical vapor deposition (PVD) process, we synthesize the eight ternary chalcohalide compounds, demonstrating bandgaps ranging from 1.38 to 2.08 eV with sharp, single-component photoluminescence (PL) peaks. In a [3/6 of https://arxiv.org/abs/2505.14208v1]
May 21, 2025 at 6:10 AM
crystal structure. Using a two-step physical vapor deposition (PVD) process, we synthesize the eight ternary chalcohalide compounds, demonstrating bandgaps ranging from 1.38 to 2.08 eV with sharp, single-component photoluminescence (PL) peaks. In a [3/6 of https://arxiv.org/abs/2505.14208v1]
L\'opez, Kavanagh, Ben\'itez, Saucedo, Walsh, Scanlon, Cazorla: Chalcogen Vacancies Rule Charge Recombination in Pnictogen Chalcohalide Solar-Cell Absorbers https://arxiv.org/abs/2504.18089 https://arxiv.org/pdf/2504.18089 https://arxiv.org/html/2504.18089
April 28, 2025 at 6:09 AM
L\'opez, Kavanagh, Ben\'itez, Saucedo, Walsh, Scanlon, Cazorla: Chalcogen Vacancies Rule Charge Recombination in Pnictogen Chalcohalide Solar-Cell Absorbers https://arxiv.org/abs/2504.18089 https://arxiv.org/pdf/2504.18089 https://arxiv.org/html/2504.18089