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Meeting MS&T23: Materials Science & Technology
Symposium Phase Transformations in Ceramics: Science and Applications
Presentation Title Computational Study of Site-disordered AgSbI4
Author(s) Chinmay S Khare, Victor Barone, Richard E. Irving
On-Site Speaker (Planned) Chinmay S Khare
Abstract Scope AgSbI4 is a recently synthesized layered metal halide with potential as an absorber layer for photovoltaic (PV) applications. Computational modeling of such materials is a challenge owing to the large degree of site-disorder in their cation sublattices. We describe an accurate yet inexpensive cluster method that allows determination of low-energy representations of AgSbI4. We employ density functional theory to validate our results against experimental work and predict the usefulness of AgSbI4 as an absorber layer. Computed lattice constants (a, c = 4.4, 21.0 ), XRD patterns, and band gaps (= 1.9 eV) compare well with experiment. We also calculate effective masses (= 0.5 m0), absorption spectra, and finite-temperature phonon spectra. Although the optoelectronic characteristics of AgSbI4 show it to be a promising candidate for PV applications, it may be metastable. This research was sponsored by the Air Force Research Laboratory under agreement No. FA9453-21-C-0056.

OTHER PAPERS PLANNED FOR THIS SYMPOSIUM

Computational Study of Site-disordered AgSbI4
Crystal Structure Solution and Phase Transformations of CaZr4(PO4)6 and SrZr4(PO4)6
Effect of Cations Decoration on Ti3C2Tx MXene, its Stability and Phase Transformation at High Temperatures
Elevated Temperature Phase Control of Two-dimensional Mo2TiC2Tx Carbide Through Defect Engineering
Enhancing Oxidation Resistance of Silicon Nitride Using Ca2+ Stabilizer
Microstructural Evolution and Associated Kinetics of Seeded Solid State Single Crystal Growth of CoTi2O5
Phase Stability and Cation Partitioning in Multi-rare Earth Aluminates and Zirconates
Phase Transformations in Ceramic Materials under Extreme External Forcing
Progress on Phase Stability of Substituted Rare Earth Disilicate Compositions for Environmental Barrier Coatings
Spinodal Decomposition in Ferroelectric Crystals
Structural Evolution of MgAl2O4 and NiAl2O4 Disordered Spinel Oxides Studied via In Situ Neutron Total Scattering
Using Total Scattering Techniques to Explore Fundamental Aspects of the Structural Organization in Weberite-type Tantalate Oxides

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