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Study of band-structure, optical properties and native defects in A IBIIIO2 (AI = Cu or Ag, B III = Al, Ga or In) delafossites
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Multiscale Materials Modelling.ORCID iD: 0000-0002-9050-5445
2013 (English)In: Semiconductor Science and Technology, ISSN 0268-1242, E-ISSN 1361-6641, Vol. 28, no 6, 065003- p.Article in journal (Refereed) Published
Abstract [en]

In this work, employing a first-principles approach, the structural, electronic, optical, as well as the defect physics of AIB IIIO2 (AI = Cu or Ag, BIII = Al, Ga or In) compounds are discussed. We show that all these delafossite compounds have indirect band gaps with gap energy in the range = 1.6-3.6 eV. We also estimate the lowest direct band gap energies to be in the range = 2.6-4.0 eV. Optical characteristics reveal that AIBIIIO2 compounds exhibit a significant anisotropy for both the real and imaginary parts of the dielectric function. Furthermore, we find that absorption onset for these compounds is energetically well above (>1.5 eV) the fundamental band gaps. Moreover, we demonstrate that the copper delafossites have larger absorption coefficients compared to the corresponding BIII cation silver delafossites in the visible range. Defect calculations reveal that Cu or Ag vacancy has the lowest formation energy followed by the O vacancy while the BIII cation vacancy has the highest formation energy.

Place, publisher, year, edition, pages
2013. Vol. 28, no 6, 065003- p.
Keyword [en]
Absorption co-efficient, Defect calculations, Delafossite compounds, Dielectric functions, First-principles approaches, Fundamental band gap, Optical characteristics, Real and imaginary
National Category
Engineering and Technology
Identifiers
URN: urn:nbn:se:kth:diva-134269DOI: 10.1088/0268-1242/28/6/065003ISI: 000320382200003Scopus ID: 2-s2.0-84878329409OAI: oai:DiVA.org:kth-134269DiVA: diva2:666350
Funder
Swedish Energy AgencySwedish Research Council
Note

QC 20131122

Available from: 2013-11-22 Created: 2013-11-20 Last updated: 2017-12-06Bibliographically approved

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Persson, Clas

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