Study of optoelectronic and transport properties of MgLu2Z4 (Z=S, Se) spinels for optoelectronic and energy harvesting applications

Ghulam M. Mustafa, N. A. Noor, M. Waqas Iqbal, M. Sajjad, M. A. Naeem, Q. Mahmood, H. M. Shaikh, Asif Mahmood, Waheed Al-Masry

Research output: Journal PublicationArticlepeer-review

24 Citations (Scopus)


Intense research has been done to build materials that are potential candidates for energy storage applications. Spinels are of great interest in this respect because they have vast potential to be used in Mg-based batteries. To explore their energy storage as well as transport response, we calculate Mg-based spinels, namely MgLu2Z4 (Z[dbnd]S, Se). The full potential linearized augmented plane wave method has been used to examine their optoelectronic and transport response. An increase in the lattice constant has been observed by replacing S with Se, and our calculated values are in good agreement with those obtained experimentally. The Tran-Blaha modified Becke-Johnson exchange potential (TB-mBJ), has been used to study the optoelectronic and thermoelectric characteristics of the respective spinels. The dependence of these properties on the bandgap has also been observed. Replacing S with Se resulted in the transformation of the electronic bandgap from near-infrared to the visible region (MgLu2S4: 2.60 eV and MgLu2Se4: 2.00 eV). These results showed that these materials have the potential to be used in optoelectronic devices. The optical properties are discussed as a function of energy. Besides, the thermal transports are discussed with the help of Seebeck coefficient and figure of merit as a function of chemical potential and temperature.

Original languageEnglish
Article number105452
JournalMaterials Science in Semiconductor Processing
Publication statusPublished - Jan 2021
Externally publishedYes


  • First-principle calculations
  • Magnesium based spinels
  • Optoelectronic properties
  • Transport properties

ASJC Scopus subject areas

  • Materials Science (all)
  • Condensed Matter Physics
  • Mechanics of Materials
  • Mechanical Engineering


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