Skip to main content
OSTI.GOVU.S. Department of Energy Office of Scientific and Technical Information
U.S. Department of Energy
Office of Scientific and Technical Information
 

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

Journal Article · · Physical Review. B, Condensed Matter and Materials Physics
 [1];  [2];  [2];  [2]
  1. Technical Univ. of Denmark, Lyngby (Denmark); Ecole Polytechnique Federale Lausanne (Switzlerland)
  2. Technical Univ. of Denmark, Lyngby (Denmark)
+ Show Author Affiliations
An optimal band gap that provides 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 BaSnO3 and BaTaO2N. Starting from an indirect gap of around 3.3 eV for BaSnO3 and a direct gap of 1.8 eV for BaTaO2N, 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. Furthermore, we calculate the light absorption of the different heterostructures and demonstrate a large sensitivity to the detailed layering.
Research Organization:
Energy Frontier Research Centers (EFRC) (United States). Center on Nanostructuring for Efficient Energy Conversion (CNEEC)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Grant/Contract Number:
SC0001060
OSTI ID:
1369997
Alternate ID(s):
OSTI ID: 1178607
Journal Information:
Physical Review. B, Condensed Matter and Materials Physics, Journal Name: Physical Review. B, Condensed Matter and Materials Physics Journal Issue: 16 Vol. 91; ISSN 1098-0121; ISSN PRBMDO
Publisher:
American Physical Society (APS)Copyright Statement
Country of Publication:
United States
Language:
English

References (26)

New Light-Harvesting Materials Using Accurate and Efficient Bandgap Calculations journal August 2014
Etude structurale des perovskites oxyazotees BaTaO2N et BaNbO2N journal October 1988
Recent progress of visible-light-driven heterogeneous photocatalysts for overall water splitting journal August 2004
Probing the Electronic Structures of Ternary Perovskite and Pyrochlore Oxides Containing Sn 4+ or Sb 5+ journal March 2004
Strong Near-Infrared Luminescence in BaSnO 3 journal August 2004
Quantum critical behaviour in confined SrTiO3 quantum wells embedded in antiferromagnetic SmTiO3 journal July 2014
Computational screening of perovskite metal oxides for optimal solar light capture journal January 2012
New cubic perovskites for one- and two-photon water splitting using the computational materials repository journal January 2012
Hybrid functionals based on a screened Coulomb potential journal May 2003
Influence of the exchange screening parameter on the performance of screened hybrid functionals journal December 2006
Electronic structure calculations with GPAW: a real-space implementation of the projector augmented-wave method journal June 2010
Stability and bandgaps of layered perovskites for one- and two-photon water splitting journal October 2013
Self-consistent approximation to the Kohn-Sham exchange potential journal March 1995
Real-space grid implementation of the projector augmented wave method journal January 2005
Kohn-Sham potential with discontinuity for band gap materials journal September 2010
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
Determination of the surface and interface phase shifts in metallic quantum well structures of perovskite oxides journal September 2013
Tuning the near-gap electronic structure of tin-halide and lead-halide perovskites via changes in atomic layering journal November 2014
Strain sensitivity of band gaps of Sn-containing semiconductors journal January 2015
Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces journal April 2008
Dimensional-Crossover-Driven Metal-Insulator Transition in SrVO 3 Ultrathin Films journal April 2010
Delta Doping of Ferromagnetism in Antiferromagnetic Manganite Superlattices journal October 2011
Metallic Quantum Well States in Artificial Structures of Strongly Correlated Oxide journal July 2011
Quantum confinement in oxide quantum wells journal December 2013
Functional oxide interfaces journal December 2013

Cited By (2)

Strain effect on the electronic and optical properties of ATaO2N (A = Ca, Sr, and Ba): insights from the first-principles journal October 2019
Property control from polyhedral connectivity in A B O 3 oxides journal August 2019

Figures / Tables (10)

FIG. 1(p. 1)figure FIG. 1
FIG. 2(p. 2)figure FIG. 2
FIG. 3(p. 2)figure FIG. 3
FIG. 4(p. 3)figure FIG. 4
FIG. 5(p. 3)figure FIG. 5
FIG. 6(p. 3)figure FIG. 6
FIG. 7(p. 3)figure FIG. 7
FIG. 8(p. 4)figure FIG. 8
FIG. 9(p. 4)figure FIG. 9
TABLE I(p. 5)table TABLE I

Similar Records

Direct Observation of Electrostatically Driven Band Gap Renormalization in a Degenerate Perovskite Transparent Conducting Oxide
Journal Article · Thu Dec 31 23:00:00 EST 2015 · Physical Review Letters · OSTI ID:1354331
Small-Band-Gap Halide Double Perovskites
Journal Article · Tue Aug 07 00:00:00 EDT 2018 · Angewandte Chemie (International Edition) · OSTI ID:1475457

Related Subjects

36 MATERIALS SCIENCE