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Studies of perovskite materials for high-performance storage media, piezoelectric, and solar energy conversion devices

Author(s)
Nelson, Keith Adam; Yeh, Ka-Lo; Bennett, Joseph W.; Grinberg, Ilya; Qi, Tingting; Rappe, Andrew M.; Shin, Young-Han; ... Show more Show less
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Abstract
Perovskite materials are crucial in a variety of important technological applications. Using quantum-mechanical simulations and accurate molecular dynamics models, we have computationally investigated ferroelectric materials for applications in computer memory, piezoelectrics and photovoltaics. By tuning the applied electric pulses' shaping and delay separation, we find the lower limit for tetragonal PbTiO[subscript 3] polarization switching time period is on the scale of 10 pico seconds. Structural and electronic properties of a semiconductor non-oxide perovskite BaZrS[subscript 3] are investigated in detail. We also microscopically model relax or behavior demonstrated by the next generation piezoelectric devices, not only reproducing dielectric response but also revealing the significance of local crystal chemistry.
Date issued
2011-09
URI
http://hdl.handle.net/1721.1/73556
Department
Massachusetts Institute of Technology. Department of Chemistry
Journal
Proceedings of the Department of Defense High Performance Computing Modernization Program Users Group Conference, 2010
Publisher
Institute of Electrical and Electronics Engineers (IEEE)
Citation
Qi, Tingting et al. “Studies of Perovskite Materials for High-Performance Storage Media, Piezoelectric, and Solar Energy Conversion Devices.” IEEE, 2010. 249–258. © 2010 IEEE.
Version: Final published version
ISBN
978-1-61284-986-7

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