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Title: 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)
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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)
Grant/Contract Number:
SC0001060
OSTI ID:
1369997
Alternate ID(s):
OSTI ID: 1178607
Journal Information:
Physical Review. B, Condensed Matter and Materials Physics, Vol. 91, Issue 16; Related Information: CNEEC partners with Stanford University (lead); Carnegie Institution at Stanford; Technical University of Denmark; ISSN 1098-0121
Publisher:
American Physical Society (APS)Copyright Statement
Country of Publication:
United States
Language:
English
Citation Metrics:
Cited by: 13 works
Citation information provided by
Web of Science

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Cited By (1)

Strain effect on the electronic and optical properties of ATaO2N (A = Ca, Sr, and Ba): insights from the first-principles journal October 2019

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