16:30 - 18:30
Room: Poster Room
Poster session
Chair/s:
Jesus M. Siqueiros, U. Balu Balachandran
Computational design of new semiconductor ferroelectric perovskite oxides
Ilya Grinberg 1, Jing Yang 2, Andrew Rappe 2
1 Department of Chemistry, Bar Ilan University, Ramat Gan, Israel
2 Department of Chemistry, University of Pennsylvania, Philadephia, United States

Ferroelectric materials exhibit spontaneous inversion symmetry breaking and polarization that can be exploited for excited carrier separation in photovoltaic devices. The wide band gaps of traditional ferroelectric oxide materials limit their utility for use in photovoltaic and optoelectronic devices, motivating the search for ferroelectric oxide semiconductors with band gaps in the visible range. We use density functional calculations for a variety of ferroelectric oxide solid solutions to examine the effects of compositional and local structure changes on the electronic structure of these materials. We find that W- and Mo-containing solid solutions exhibit high absorption coefficients and visible-range band gaps, making these materials promising for use as solar absorbers in photovoltaic devices.



Reference:
Tu-S28-P-45
Presenter/s:
Ilya Grinberg
Presentation type:
Poster
Room:
Poster Room
Chair/s:
Jesus M. Siqueiros, U. Balu Balachandran
Date:
Tuesday, September 5th, 2017
Time:
16:30 - 18:30
Session times:
16:30 - 18:30