Vote for your favorite mineral in #MinCup25! - Dioptase vs. Wavellite
It's a green, green world for kiwi #wavellite vs desert emerald #dioptase.
Log InRegister
Quick Links : The Mindat ManualThe Rock H. Currier Digital LibraryMindat Newsletter [Free Download]
Home PageAbout MindatThe Mindat ManualHistory of MindatCopyright StatusWho We AreContact UsAdvertise on Mindat
Donate to MindatCorporate SponsorshipSponsor a PageSponsored PagesMindat AdvertisersAdvertise on Mindat
Learning CenterWhat is a mineral?The most common minerals on earthInformation for EducatorsMindat ArticlesThe ElementsThe Rock H. Currier Digital LibraryGeologic Time
Minerals by PropertiesMinerals by ChemistryAdvanced Locality SearchRandom MineralRandom LocalitySearch by minIDLocalities Near MeSearch ArticlesSearch GlossaryMore Search Options
Search For:
Mineral Name:
Locality Name:
Keyword(s):
 
The Mindat ManualAdd a New PhotoRate PhotosLocality Edit ReportCoordinate Completion ReportAdd Glossary Item
Mining CompaniesStatisticsUsersMineral MuseumsClubs & OrganizationsMineral Shows & EventsThe Mindat DirectoryDevice SettingsThe Mineral Quiz
Photo SearchPhoto GalleriesSearch by ColorNew Photos TodayNew Photos YesterdayMembers' Photo GalleriesPast Photo of the Day GalleryPhotography

Liu, Dongyu, Wu, Yifan, Samatov, Mikhail R., Vasenko, Andrey S., Chulkov, Evgueni V., Prezhdo, Oleg V. (2024) Compression Eliminates Charge Traps by Stabilizing Perovskite Grain Boundary Structures: An Ab Initio Analysis with Machine Learning Force Field. Chemistry of Materials, 36 (6) 2898-2906 doi:10.1021/acs.chemmater.3c03261

Advanced
   -   Only viewable:
Reference TypeJournal (article/letter/editorial)
TitleCompression Eliminates Charge Traps by Stabilizing Perovskite Grain Boundary Structures: An Ab Initio Analysis with Machine Learning Force Field
JournalChemistry of Materials
AuthorsLiu, DongyuAuthor
Wu, YifanAuthor
Samatov, Mikhail R.Author
Vasenko, Andrey S.Author
Chulkov, Evgueni V.Author
Prezhdo, Oleg V.Author
Year2024 (March 26)Volume36
Issue6
PublisherAmerican Chemical Society (ACS)
DOIdoi:10.1021/acs.chemmater.3c03261Search in ResearchGate
Generate Citation Formats
Mindat Ref. ID17233003Long-form Identifiermindat:1:5:17233003:9
GUID0
Full ReferenceLiu, Dongyu, Wu, Yifan, Samatov, Mikhail R., Vasenko, Andrey S., Chulkov, Evgueni V., Prezhdo, Oleg V. (2024) Compression Eliminates Charge Traps by Stabilizing Perovskite Grain Boundary Structures: An Ab Initio Analysis with Machine Learning Force Field. Chemistry of Materials, 36 (6) 2898-2906 doi:10.1021/acs.chemmater.3c03261
Plain TextLiu, Dongyu, Wu, Yifan, Samatov, Mikhail R., Vasenko, Andrey S., Chulkov, Evgueni V., Prezhdo, Oleg V. (2024) Compression Eliminates Charge Traps by Stabilizing Perovskite Grain Boundary Structures: An Ab Initio Analysis with Machine Learning Force Field. Chemistry of Materials, 36 (6) 2898-2906 doi:10.1021/acs.chemmater.3c03261
In(2024, March) Chemistry of Materials Vol. 36 (6) American Chemical Society (ACS)

See Also

These are possibly similar items as determined by title/reference text matching only.

Liu, Dongyu, Wu, Yifan, Vasenko, Andrey S., Prezhdo, Oleg V. (2023) Grain boundary sliding and distortion on a nanosecond timescale induce trap states in CsPbBr3: ab initio investigation with machine learning force field. Nanoscale, 15 (1) 285-293 doi:10.1039/d2nr05918e
Samatov, Mikhail R., Liu, Dongyu, Zhao, Long, Kazakova, Elena A., Abrameshin, Dmitrii A., Das, Abinash, Vasenko, Andrey S., Prezhdo, Oleg V. (2024) Ion Migration at Metal Halide Perovskite Grain Boundaries Elucidated with a Machine Learning Force Field. The Journal of Physical Chemistry Letters, 15 (50). doi:10.1021/acs.jpclett.4c03332
Wu, Yifan, Liu, Dongyu, Chu, Weibin, Wang, Bipeng, Vasenko, Andrey S., Prezhdo, Oleg V. (2022) Fluctuations at Metal Halide Perovskite Grain Boundaries Create Transient Trap States: Machine Learning Assisted Ab Initio Analysis. ACS Applied Materials & Interfaces, 14 (50) 55753-55761 doi:10.1021/acsami.2c16203
Wu, Yifan; Wang, Bipeng; Casanova, David; Prezhdo, Oleg V. (2025) Atomistic Mechanism of Perovskite Grain Boundary Healing by Halide Doping: Machine Learning and Ab Initio Analyses. Chemistry of Materials, 37 (14). doi:10.1021/acs.chemmater.5c01353
Liu, Dongyu, Perez, Carlos Mora, Vasenko, Andrey S., Prezhdo, Oleg V. (2022) Ag–Bi Charge Redistribution Creates Deep Traps in Defective Cs2AgBiBr6: Machine Learning Analysis of Density Functional Theory. The Journal of Physical Chemistry Letters, 13 (16) 3645-3651 doi:10.1021/acs.jpclett.2c00869
Liu, Dongyu, Wang, Bipeng, Wu, Yifan, Vasenko, Andrey S., Prezhdo, Oleg V. (2024) Breaking the size limitation of nonadiabatic molecular dynamics in condensed matter systems with local descriptor machine learning. Proceedings of the National Academy of Sciences, 121 (36). doi:10.1073/pnas.2403497121
Ran, Jingyi, Wang, Bipeng, Wu, Yifan, Liu, Dongyu, Mora Perez, Carlos, Vasenko, Andrey S., Prezhdo, Oleg V. (2023) Halide Vacancies Create No Charge Traps on Lead Halide Perovskite Surfaces but Can Generate Deep Traps in the Bulk. The Journal of Physical Chemistry Letters, 14 (26) 6028-6036 doi:10.1021/acs.jpclett.3c01231
Wu, Yifan, Liu, Dongyu, Chu, Weibin, Wang, Bipeng, Vasenko, Andrey S., Prezhdo, Oleg V. (2025) Point defects at grain boundaries can create structural instabilities and persistent deep traps in metal halide perovskites. Nanoscale, 17 (4). doi:10.1039/d4nr03424d
Wang, Bipeng, Liu, Dongyu, Wu, Yifan, Vasenko, Andrey S., Prezhdo, Oleg V. (2024) Identifying Rare Events in Quantum Molecular Dynamics of Nanomaterials with Outlier Detection Indices. The Journal of Physical Chemistry Letters, 15 (41). doi:10.1021/acs.jpclett.4c02586
Wang, Bipeng, Wu, Yifan, Liu, Dongyu, Vasenko, Andrey S., Casanova, David, Prezhdo, Oleg V. (2023) Efficient Modeling of Quantum Dynamics of Charge Carriers in Materials Using Short Nonequilibrium Molecular Dynamics. The Journal of Physical Chemistry Letters, 14 (37) 8289-8295 doi:10.1021/acs.jpclett.3c02187
Wu, Yifan, Chu, Weibin, Vasenko, Andrey S., Prezhdo, Oleg V. (2021) Common Defects Accelerate Charge Carrier Recombination in CsSnI3 without Creating Mid-Gap States. The Journal of Physical Chemistry Letters, 12 (36) 8699-8705 doi:10.1021/acs.jpclett.1c02443
 
and/or  
Mindat.org is an outreach project of the Hudson Institute of Mineralogy, a 501(c)(3) not-for-profit organization.
Copyright © mindat.org and the Hudson Institute of Mineralogy 1993-2025, except where stated. Most political location boundaries are © OpenStreetMap contributors. Mindat.org relies on the contributions of thousands of members and supporters. Founded in 2000 by Jolyon Ralph.
To cite: Ralph, J., Von Bargen, D., Martynov, P., Zhang, J., Que, X., Prabhu, A., Morrison, S. M., Li, W., Chen, W., & Ma, X. (2025). Mindat.org: The open access mineralogy database to accelerate data-intensive geoscience research. American Mineralogist, 110(6), 833–844. doi:10.2138/am-2024-9486.
Privacy Policy - Terms & Conditions - Contact Us / DMCA issues - Report a bug/vulnerability Current server date and time: September 10, 2025 12:22:44
Go to top of page