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Study of band-struc...
Study of band-structure, optical properties and native defects in A IBIIIO2 (AI = Cu or Ag, B III = Al, Ga or In) delafossites
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- Kumar, Mukesh (author)
- KTH,Tillämpad materialfysik
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- Zhao, Hanyue (author)
- KTH,Tillämpad materialfysik
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- Persson, Clas (author)
- KTH,Flerskalig materialmodellering
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(creator_code:org_t)
- 2013-04-30
- 2013
- English.
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In: Semiconductor Science and Technology. - : IOP Publishing. - 0268-1242 .- 1361-6641. ; 28:6, s. 065003-
- Related links:
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
Subject headings
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- 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.
Keyword
- Absorption co-efficient
- Defect calculations
- Delafossite compounds
- Dielectric functions
- First-principles approaches
- Fundamental band gap
- Optical characteristics
- Real and imaginary
Publication and Content Type
- ref (subject category)
- art (subject category)
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