skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Band-gap engineering of functional perovskites through quantum confinement and tunneling

Abstract

An optimal band gap that allows for a high solar-to-fuel energy conversion efficiency is one of the key factors to achieve sustainability. We investigate computationally the band gaps and optical spectra of functional perovskites composed of layers of the two cubic perovskite semiconductors BaSnO 3 and BaTaO 2 N . Starting from an indirect gap of around 3.3 eV for BaSnO 3 and a direct gap of 1.8 eV for BaTaO 2 N , different layerings can be used to design a direct gap of the functional perovskite between 2.3 and 1.2 eV . The variations of the band gap can be understood in terms of quantum confinement and tunneling. We also calculate the light absorption of the different heterostructures and demonstrate a large sensitivity to the detailed layering.

Authors:
; ; ;
Publication Date:
Research Org.:
Energy Frontier Research Centers (EFRC) (United States). Center on Nanostructuring for Efficient Energy Conversion (CNEEC)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1386088
DOE Contract Number:  
SC0001060
Resource Type:
Journal Article
Journal Name:
Physical Review. B, Condensed Matter and Materials Physics
Additional Journal Information:
Journal Volume: 91; Journal Issue: 16; Related Information: CNEEC partners with Stanford University (lead); Carnegie Institution at Stanford; Technical University of Denmark; Journal ID: ISSN 1098-0121
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; catalysis (heterogeneous), solar (fuels), photosynthesis (natural and artificial), bio-inspired, electrodes - solar, defects, charge transport, materials and chemistry by design, synthesis (novel materials)

Citation Formats

Castelli, Ivano E., Pandey, Mohnish, Thygesen, Kristian S., and Jacobsen, Karsten W. Band-gap engineering of functional perovskites through quantum confinement and tunneling. United States: N. p., 2015. Web. doi:10.1103/PhysRevB.91.165309.
Castelli, Ivano E., Pandey, Mohnish, Thygesen, Kristian S., & Jacobsen, Karsten W. Band-gap engineering of functional perovskites through quantum confinement and tunneling. United States. doi:10.1103/PhysRevB.91.165309.
Castelli, Ivano E., Pandey, Mohnish, Thygesen, Kristian S., and Jacobsen, Karsten W. Wed . "Band-gap engineering of functional perovskites through quantum confinement and tunneling". United States. doi:10.1103/PhysRevB.91.165309.
@article{osti_1386088,
title = {Band-gap engineering of functional perovskites through quantum confinement and tunneling},
author = {Castelli, Ivano E. and Pandey, Mohnish and Thygesen, Kristian S. and Jacobsen, Karsten W.},
abstractNote = {An optimal band gap that allows for a high solar-to-fuel energy conversion efficiency is one of the key factors to achieve sustainability. We investigate computationally the band gaps and optical spectra of functional perovskites composed of layers of the two cubic perovskite semiconductors BaSnO 3 and BaTaO 2 N . Starting from an indirect gap of around 3.3 eV for BaSnO 3 and a direct gap of 1.8 eV for BaTaO 2 N , different layerings can be used to design a direct gap of the functional perovskite between 2.3 and 1.2 eV . The variations of the band gap can be understood in terms of quantum confinement and tunneling. We also calculate the light absorption of the different heterostructures and demonstrate a large sensitivity to the detailed layering.},
doi = {10.1103/PhysRevB.91.165309},
journal = {Physical Review. B, Condensed Matter and Materials Physics},
issn = {1098-0121},
number = 16,
volume = 91,
place = {United States},
year = {2015},
month = {4}
}

Works referenced in this record:

Strong Near-Infrared Luminescence in BaSnO 3
journal, August 2004

  • Mizoguchi, Hiroshi; Woodward, Patrick M.; Park, Cheol-Hee
  • Journal of the American Chemical Society, Vol. 126, Issue 31
  • DOI: 10.1021/ja048866i

Strain sensitivity of band gaps of Sn-containing semiconductors
journal, January 2015


Delta Doping of Ferromagnetism in Antiferromagnetic Manganite Superlattices
journal, October 2011


Hybrid functionals based on a screened Coulomb potential
journal, May 2003

  • Heyd, Jochen; Scuseria, Gustavo E.; Ernzerhof, Matthias
  • The Journal of Chemical Physics, Vol. 118, Issue 18
  • DOI: 10.1063/1.1564060

Recent progress of visible-light-driven heterogeneous photocatalysts for overall water splitting
journal, August 2004


Functional oxide interfaces
journal, December 2013

  • Granozio, Fabio Miletto; Koster, Gertjan; Rijnders, Guus
  • MRS Bulletin, Vol. 38, Issue 12
  • DOI: 10.1557/mrs.2013.282

Influence of the exchange screening parameter on the performance of screened hybrid functionals
journal, December 2006

  • Krukau, Aliaksandr V.; Vydrov, Oleg A.; Izmaylov, Artur F.
  • The Journal of Chemical Physics, Vol. 125, Issue 22
  • DOI: 10.1063/1.2404663

Etude structurale des perovskites oxyazotees BaTaO2N et BaNbO2N
journal, October 1988


New Light-Harvesting Materials Using Accurate and Efficient Bandgap Calculations
journal, August 2014

  • Castelli, Ivano E.; Hüser, Falco; Pandey, Mohnish
  • Advanced Energy Materials, Vol. 5, Issue 2
  • DOI: 10.1002/aenm.201400915

Probing the Electronic Structures of Ternary Perovskite and Pyrochlore Oxides Containing Sn 4+ or Sb 5+
journal, March 2004

  • Mizoguchi, Hiroshi; Eng, Hank W.; Woodward, Patrick M.
  • Inorganic Chemistry, Vol. 43, Issue 5
  • DOI: 10.1021/ic034551c

Quantum confinement in oxide quantum wells
journal, December 2013


Quantum critical behaviour in confined SrTiO3 quantum wells embedded in antiferromagnetic SmTiO3
journal, July 2014

  • Jackson, Clayton A.; Zhang, Jack Y.; Freeze, Christopher R.
  • Nature Communications, Vol. 5, Issue 1
  • DOI: 10.1038/ncomms5258

Self-consistent approximation to the Kohn-Sham exchange potential
journal, March 1995

  • Gritsenko, Oleg; van Leeuwen, Robert; van Lenthe, Erik
  • Physical Review A, Vol. 51, Issue 3
  • DOI: 10.1103/PhysRevA.51.1944

Electronic structure calculations with GPAW: a real-space implementation of the projector augmented-wave method
journal, June 2010


Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces
journal, April 2008


Computational screening of perovskite metal oxides for optimal solar light capture
journal, January 2012

  • Castelli, Ivano E.; Olsen, Thomas; Datta, Soumendu
  • Energy Environ. Sci., Vol. 5, Issue 2
  • DOI: 10.1039/C1EE02717D

Metallic Quantum Well States in Artificial Structures of Strongly Correlated Oxide
journal, July 2011


Linear density response function in the projector augmented wave method: Applications to solids, surfaces, and interfaces
journal, June 2011


Quasiparticle GW calculations for solids, molecules, and two-dimensional materials
journal, June 2013


Stability and bandgaps of layered perovskites for one- and two-photon water splitting
journal, October 2013


Dimensional-Crossover-Driven Metal-Insulator Transition in SrVO 3 Ultrathin Films
journal, April 2010


Tuning the near-gap electronic structure of tin-halide and lead-halide perovskites via changes in atomic layering
journal, November 2014


Real-space grid implementation of the projector augmented wave method
journal, January 2005


Determination of the surface and interface phase shifts in metallic quantum well structures of perovskite oxides
journal, September 2013


Kohn-Sham potential with discontinuity for band gap materials
journal, September 2010


New cubic perovskites for one- and two-photon water splitting using the computational materials repository
journal, January 2012

  • Castelli, Ivano E.; Landis, David D.; Thygesen, Kristian S.
  • Energy & Environmental Science, Vol. 5, Issue 10
  • DOI: 10.1039/c2ee22341d