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

Syed Adeel Abbas, I. Mahmood, Muhammad Sajjad, N. A. Noor, Q. Mahmood, M. A. Naeem, Asif Mahmood, Shahid M. Ramay

Research output: Journal PublicationArticlepeer-review

17 Citations (Scopus)


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.

Original languageEnglish
Article number110902
JournalChemical Physics
Publication statusPublished - 1 Oct 2020
Externally publishedYes


  • Absorption of light
  • Debye temperature
  • Density functional theory (DFT)
  • Wide bandgap semiconductors

ASJC Scopus subject areas

  • Physics and Astronomy (all)
  • Physical and Theoretical Chemistry


Dive into the research topics of 'Spinel-type Na2MoO4 and Na2WO4 as promising optoelectronic materials: First-principle DFT calculations'. Together they form a unique fingerprint.

Cite this