Bulletin of the American Physical Society
APS March Meeting 2019
Volume 64, Number 2
Monday–Friday, March 4–8, 2019; Boston, Massachusetts
Session C06: Electronic States in S and Te Chalcogenides
2:30 PM–4:54 PM,
Monday, March 4, 2019
BCEC
Room: 109A
Sponsoring
Unit:
DCMP
Chair: Rico Schoenemann, National High Magnetic Field Laboratory
Abstract: C06.00011 : Thermal Expansion in Ba3Zr2S7*
4:30 PM–4:42 PM
Presenter:
Nathan Koocher
(Materials Science and Engineering, Northwestern University)
Authors:
Nathan Koocher
(Materials Science and Engineering, Northwestern University)
Ryan Klein
(Chemistry, Northwestern University)
Alison Altman
(Chemistry, Northwestern University)
Danna Freedman
(Chemistry, Northwestern University)
James M Rondinelli
(Materials Science and Engineering, Northwestern University)
Ferroelectric perovskite oxides have recently been used in solar applications because their polarity allows for the separation of photocarriers when under illumination to generate a photocurrent. Oxides, however, often have band gaps that are beyond the solar-optimal regime (>3.3 eV); for this reason, perovskite-structured chalcogenides have been proposed as suitable candidate materials owing to their lower band gaps (≈ 2 eV). An understanding of the thermal expansion behavior of photovoltaic materials is important so as to prevent large stresses and strains during fabrication and operation of the photovoltaic device. Here, we evaluate the structural, lattice dynamical, and thermodynamic properties of Ruddlesden-Popper chalcogenide Ba3Zr2S7 using the self-consistent quasi-harmonic approximation within density functional theory. These properties are compared to the thermal expansion of other Ruddlesden-Popper compounds, which allows us to suggest guidelines for engineering thermal expansion in the Ruddlesden-Popper structure type with diverse chemistries.
*This work was supported by the National Science Foundation’s MRSEC program (DMR-1720139.) at the Materials Research Center of Northwestern University.
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