Spinel-type Na2MoO4 and Na2WO4 as promising optoelectronic materials: First-principle DFT calculations

Abbas, Syed AdeelCenter for High Energy Physics, University of the Punjab, Quaid-e-Azam Campus, 54590 Lahore, Pakistan (author)

Spinel-type Na2MoO4 and Na2WO4 as promising optoelectronic materials : First-principle DFT calculations

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

Mahmood, I.Center for High Energy Physics, University of the Punjab, Quaid-e-Azam Campus, 54590 Lahore, Pakistan (author)
Sajjad, MuhammadLuleå tekniska universitet,Materialvetenskap(Swepub:ltu)muhsaj (author)
Noor, N.A.Department of Physics, RIPHAH International University, Campus Lahore, Pakistan (author)
Mahmood, Q.Department of Physics, College of Science, Imam Abdulrahman Bin Faisal University, P O Box 1982, 31441 Dammam, Saudi Arabia (author)
Naeem, M.A.Chemical Engineering Department, University of the Punjab, Lahore 54000, Pakistan (author)
Mahmood, AsifCollege of Engineering Chemical Engineering Department King Saud University Riyadh, Saudi Arabia (author)
Ramay, Shahid M.Department of Physics and Astronomy, College of Science, King Saud University, Riyadh 11451, Saudi Arabia (author)
Center for High Energy Physics, University of the Punjab, Quaid-e-Azam Campus, 54590 Lahore, PakistanMaterialvetenskap (creator_code:org_t)

By the author/editor: Abbas, Syed Adee ...; Mahmood, I.; Sajjad, Muhammad; Noor, N.A.; Mahmood, Q.; Naeem, M.A.; show more...; Mahmood, Asif; Ramay, Shahid M.; show less...

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