Change search
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf
Spinel-type Na2MoO4 and Na2WO4 as promising optoelectronic materials: First-principle DFT calculations
Center for High Energy Physics, University of the Punjab, Quaid-e-Azam Campus, 54590 Lahore, Pakistan.
Center for High Energy Physics, University of the Punjab, Quaid-e-Azam Campus, 54590 Lahore, Pakistan.
Luleå University of Technology, Department of Engineering Sciences and Mathematics, Material Science.ORCID iD: 0000-0001-6659-9771
Department of Physics, RIPHAH International University, Campus Lahore, Pakistan.
Show others and affiliations
2020 (English)In: Chemical Physics, ISSN 0301-0104, E-ISSN 1873-4421, Vol. 538, article id 110902Article in journal (Refereed) Published
Abstract [en]

The mechanical, thermodynamic, electronic, and optical properties of Na2MoO4 (NMO) and Na2WO4 (NWO) spinels are elaborated by density functional theory (DFT) based full potential augmented plane wave method (FP-LAPW + lo). Our optimized lattice constants for the studied spinels are in good agreement with that obtained experimentally. The enthalpy of formation ensures the thermodynamic stability of NMO and NWO in the cubic phase. The Born mechanical stability criteria guarantees their mechanical stability, while Poisson ratio (ν) and Pugh's ratio (B/G) infer their brittle behavior. The Debye temperature (θD) is significant for NMO than NWO. The wide bandgap of 3.5 eV for NMO and 4.4 eV for NWO show the maximum absorption in the ultraviolet region that increases their importance for optoelectronic applications. The optical properties are explained in term of dielectric constant, refractive index, absorption of light, reflection, and optical loss factor.

Place, publisher, year, edition, pages
Elsevier, 2020. Vol. 538, article id 110902
Keywords [en]
Density functional theory (DFT), Wide bandgap semiconductors, Debye temperature, Absorption of light
National Category
Other Physics Topics
Research subject
Applied Physics
Identifiers
URN: urn:nbn:se:ltu:diva-80099DOI: 10.1016/j.chemphys.2020.110902ISI: 000565657700008Scopus ID: 2-s2.0-85087018441OAI: oai:DiVA.org:ltu-80099DiVA, id: diva2:1449309
Note

Validerad;2020;Nivå 2;2020-09-21 (johcin)

Available from: 2020-06-30 Created: 2020-06-30 Last updated: 2021-10-15Bibliographically approved

Open Access in DiVA

No full text in DiVA

Other links

Publisher's full textScopus

Authority records

Sajjad, Muhammad

Search in DiVA

By author/editor
Sajjad, Muhammad
By organisation
Material Science
In the same journal
Chemical Physics
Other Physics Topics

Search outside of DiVA

GoogleGoogle Scholar

doi
urn-nbn

Altmetric score

doi
urn-nbn
Total: 189 hits
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf