Band-Gap Engineering of Mo- and W-Containing Perovskite Oxides Derived from Barium Titanate

Or Shafir, Alexey Shopin, and Ilya Grinberg
Phys. Rev. Applied 13, 034066 – Published 26 March 2020
PDFHTMLExport Citation

Abstract

Ferroelectric oxide perovskites are promising materials for use in photovoltaic devices, due to their ability to exploit the bulk photovoltaic effect to achieve high power-conversion efficiency. In this work, we use first-principles methods to investigate the ferroelectric perovskite [BaTiO3]x[NaTi1/2Mo1/2O3]1x and [BaTiO3]x[NaTi1/2W1/2O3]1x solid solutions for potential use in ferroelectric-based photovoltaics. We find that compositional variations change the band gap, shifting it to the edge of the visible range for the 25% NaTi1/2Mo1/2O3 composition and to the visible range for some Mo-cation and W-cation arrangements for the 50% NaTi1/2Mo1/2O3 and 50% NaTi1/2W1/2O3 compositions. Mo and W substitutions both maintain the ferroelectric properties of the parent BaTiO3. While the A-site cation arrangement has a minor effect on the band gap, the variations in the B-site cation arrangement and the cation displacements affect the band gap by up to 0.8 eV. Analysis of the structures and the calculated band-gap values shows that the band gap is controlled by the identity of the substituent cation, the O-B-O angles, the relative orientations of the Mo and W substituent atoms, and the B-cation displacement. We demonstrate the thermodynamic feasibility of these solid solutions by formation energy analysis. The decrease of the band gap relative to the parent BaTiO3 to the standard and transparent photovoltaic range combined with the ferroelectricity maintained make this earth-abundant-containing solid solution a promising candidate for use in high-performance ferroelectric-based photovoltaic devices.

  • Figure
  • Figure
  • Figure
  • Figure
  • Figure
  • Figure
  • Figure
1 More
  • Received 12 September 2019
  • Accepted 28 February 2020

DOI:https://doi.org/10.1103/PhysRevApplied.13.034066

© 2020 American Physical Society

Physics Subject Headings (PhySH)

Atomic, Molecular & OpticalCondensed Matter, Materials & Applied Physics

Authors & Affiliations

Or Shafir, Alexey Shopin, and Ilya Grinberg*

  • Department of Chemistry, Bar-Ilan University, Ramat Gan, Israel

  • *ilya.grinberg@biu.ac.il

Article Text (Subscription Required)

Click to Expand

Supplemental Material (Subscription Required)

Click to Expand

References (Subscription Required)

Click to Expand
Issue

Vol. 13, Iss. 3 — March 2020

Subject Areas
Reuse & Permissions
Access Options
Author publication services for translation and copyediting assistance advertisement

Authorization Required


×
×

Images

×

Sign up to receive regular email alerts from Physical Review Applied

Log In

Cancel
×

Search


Article Lookup

Paste a citation or DOI

Enter a citation
×