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Title: Tuning the electronic structure of SrTiO3/SrFeO3-x superlattices via composition and vacancy control

Journal Article · · APL Materials
DOI:https://doi.org/10.1063/1.4869955· OSTI ID:1383724
 [1];  [2];  [3]
  1. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Western Washington Univ., Bellingham, WA (United States)
  2. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
  3. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Univ. of California, Berkeley, CA (United States)
+ Show Author Affiliations

Using density functional theory-based calculations, we explore the effects of oxygen vacancies and epitaxial layering on the atomic, magnetic, and electronic structure of (SrTiO3)n(SrFeO3-x)1 superlattices. While structures without oxygen vacancies ($x = 0$) possess small or non-existent band gaps and ferromagnetic ordering in their iron layers, those with large vacancy concentrations ($x = 0.5$) have much larger gaps and antiferromagnetic ordering. Though the computed gaps depend numerically on the delicate energetic balance of vacancy ordering and on the value of Hubbard $$U_{eff}$$ used in the calculations, we demonstrate that changes in layering can tune the band gaps of these superlattices below that of SrTiO3 (3.2 eV) by raising their valence band maxima. This suggests the possibility that these superlattices could absorb in the solar spectrum, and could serve as water-splitting photocatalysts.

Research Organization:
Energy Frontier Research Centers (EFRC) (United States). Energy Materials Center at Cornell (EMC2)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Grant/Contract Number:
SC0001086
OSTI ID:
1383724
Journal Information:
APL Materials, Vol. 2, Issue 4; Related Information: Emc2 partners with Cornell University (lead); Lawrence Berkeley National Laboratory; ISSN 2166-532X
Publisher:
American Institute of Physics (AIP)Copyright Statement
Country of Publication:
United States
Language:
English
Citation Metrics:
Cited by: 7 works
Citation information provided by
Web of Science

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