Change search
ReferencesLink to record
Permanent link

Direct link
Structural, electronic and optical properties of silver delafossite oxides: A first-principles study with hybrid functional
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering.
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering. (Flerskalig materialmodellering)ORCID iD: 0000-0002-9050-5445
2013 (English)In: Physica. B, Condensed matter, ISSN 0921-4526, Vol. 422, 20-27 p.Article in journal (Refereed) Published
Abstract [en]

Ternary delafossite compounds are potential materials for optoelectronic devices. Employing a first-principles method, we calculate the structural, electronic, and optical properties of the silver based compounds AgMO2 (M=Al, Ga or In), which crystallize in delafossite structure. Our calculations show that these AgMO2 oxides have indirect band gaps and the gap energies are in the region of 1.6-3.0 eV whereas, the lowest direct band gap energies are estimated in the range of 2.6-4.3 eV. Furthermore, we find that AgMO2 compounds exhibit a strong anisotropy for the dielectric function and absorption spectra. The absorption onset for these compounds occurs well above the band gap energies. Overall, we show that the hybrid functional improves the lattice parameters and band gap energies and the calculated values are in good agreement with the experimental values.

Place, publisher, year, edition, pages
Elsevier, 2013. Vol. 422, 20-27 p.
Keyword [en]
Transparent conductor, Electronic structure, Silver delafossites, Density functional theory, Hybrid functional, Optical properties
National Category
Other Physics Topics
URN: urn:nbn:se:kth:diva-124715DOI: 10.1016/j.physb.2013.04.035ISI: 000320596500004ScopusID: 2-s2.0-84878318337OAI: diva2:638281
Swedish Energy AgencySwedish Research Council

QC 20130729

Available from: 2013-07-29 Created: 2013-07-29 Last updated: 2013-07-29Bibliographically approved

Open Access in DiVA

No full text

Other links

Publisher's full textScopus

Search in DiVA

By author/editor
Kumar, MukeshPersson, Clas
By organisation
Materials Science and Engineering
In the same journal
Physica. B, Condensed matter
Other Physics Topics

Search outside of DiVA

GoogleGoogle Scholar
The number of downloads is the sum of all downloads of full texts. It may include eg previous versions that are now no longer available

Altmetric score

Total: 22 hits
ReferencesLink to record
Permanent link

Direct link