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Keywords = PO phonon scattering

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13 pages, 2571 KB  
Article
Operando NRVS on LiFePO4 Battery with 57Fe Phonon DOS
by Alexey Rulev, Nobumoto Nagasawa, Haobo Li, Hongxin Wang, Stephen P. Cramer, Qianli Chen, Yoshitaka Yoda and Artur Braun
Crystals 2025, 15(10), 841; https://doi.org/10.3390/cryst15100841 - 27 Sep 2025
Cited by 2 | Viewed by 1725
Abstract
The vibration properties of materials play a role in their conduction of electric charges. Ionic conductors such as electrodes and solid electrolytes are also relevant in this respect. The vibration properties are typically assessed with infrared and Raman spectroscopy, and inelastic neutron scattering, [...] Read more.
The vibration properties of materials play a role in their conduction of electric charges. Ionic conductors such as electrodes and solid electrolytes are also relevant in this respect. The vibration properties are typically assessed with infrared and Raman spectroscopy, and inelastic neutron scattering, which all allow for the derivation of the phonon density of states (PDOS) in part of a full portion of the Brioullin zone. Nuclear resonant vibration spectroscopy (NRVS) is a novel method that produces the element-specific PDOS from Mössbauer-active isotopes in a compound. We employed NRVS operando on a pouch cell battery containing a Li57FePO4 electrode, and thus could derive the PDOS of the 57Fe in the electrode during charging and discharging. The spectra reveal reversible vibrational changes associated with the two-phase conversion between LiFePO4 and FePO4, as well as signatures of metastable intermediate states. We demonstrate how the NRVS data can be used to tune the atomistic simulations to accurately reconstruct the full vibration structures of the battery materials in operando conditions. Unlike optical techniques, NRVS provides bulk-sensitive, element-specific access to the full phonon spectrum under realistic operando conditions. These results establish NRVS as a powerful method to probe lattice dynamics in working batteries and to advance the understanding of ion transport and phase transformation mechanisms in electrode materials. Full article
(This article belongs to the Section Materials for Energy Applications)
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12 pages, 2070 KB  
Article
Investigations on the Carrier Mobility of Cs2NaFeCl6 Double Perovskites
by Jiyuan Xing, Yiting Zhao, Wei-Yan Cong, Chengbo Guan, Zhongchen Wu, Dong Liu and Ying-Bo Lu
Crystals 2024, 14(6), 547; https://doi.org/10.3390/cryst14060547 - 12 Jun 2024
Cited by 4 | Viewed by 2409
Abstract
Double perovskite materials have gradually become widely studied due to their potential applications in solar cells and other optoelectronic devices. We take Cs2NaFeCl6 as an example to investigate the carrier mobility with respect to the acoustic phonon and the optical [...] Read more.
Double perovskite materials have gradually become widely studied due to their potential applications in solar cells and other optoelectronic devices. We take Cs2NaFeCl6 as an example to investigate the carrier mobility with respect to the acoustic phonon and the optical phonon scattering mechanisms. By considering the deformation potential, carrier effective mass, and bulk modulus, the longitudinal acoustic (LA) phonon-determined mobilities for electrons and holes in Cs2NaFeCl6 are found to be μe = 2886.08 cm2 v−1 s−1 and μh = 39.09 cm2 v−1 s−1, respectively. The optical scattering mechanism involves calculating the Fröhlich coupling constant, dielectric constant, and polaron mass to determine the multiple polar optical (PO) phonon-scattering-determined mobilities, resulting in μe = 279.25 cm2 v−1 s−1 and μh = 21.29 cm2 v−1 s−1, respectively. By combining both interactions, the total electron mobility and hole mobility are determined to be 254.61 cm2 v−1 s−1 and 13.78 cm2 v−1 s−1, respectively. The findings suggest that the polarization of both electrons and ions, small coupling constant, and bulk modulus in Cs2NaFeCl6’s lattice make PO scattering a significant contribution to carrier mobility in this specific double perovskite, highlighting the importance of considering this in enhancing the optoelectronic properties of Cs2NaFeCl6 and other double perovskites. Full article
(This article belongs to the Section Inorganic Crystalline Materials)
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