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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.


Computational Study of Site-disordered AgSbI4
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