Spinel-type Na2MoO4 and Na2WO4 as promising optoelectronic materials: First-principle DFT calculationsShow 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)
2020-06-302020-06-302021-10-15Bibliographically approved