Analysis of optoelectronic and trasnport properties of magnesium based MgSc2X4 (X=S, Se) spinels for solar cell and energy storage device applications. Issue 17 (1st December 2020)

• Record Type: Journal Article
• Authors: Tahir, W.; Mustafa, Ghulam M.; Noor, N.A.; Alay-e-Abbas, Syed Muhammad; Mahmood, Q.; Laref, A.
• Is Part Of: Ceramics international. Volume 46:Issue 17(2020)
• Page Start: 26637
• Page End: 26645
• Publication Date: 2020-12-01
• Subjects: Density functional theory -- Magnesium based spinels -- Optoelectronic properties -- Thermoelectric properties; Ceramics -- Periodicals; Céramique industrielle -- Périodiques; Ceramics; Periodicals; Electronic journals; 666
• DOI: 10.1016/j.ceramint.2020.07.133
• Languages: English
• ISSNs: 0272-8842

Abstract

Abstract: Intense research work is underway for identifying materials with potential applications in energy storage and energy harvesting systems. The magnesium based scandium chalcogenides have recently emerged as potential candidates for Mg batteries owing to their high Mg ionic conductivity and low electron conduction. At the same time, their band gaps are capable of absorbing electromagnetic radiations in visible to UV range; making them suitable for solar cell applications. In order to analyze the application of MgSc2 X4 (X = S, Se) compounds in energy devices, in this work we employ density functional theory calculations using the full potential linear augmented plane-wave method for examining their optoelectronic and thermoelectric properties. For the structural properties, the generalized gradient approximation functional designed for solids (PBEsol-GGA) has been used, while modified Becke and Johnson (mBJ) potential functional is used for computing the optoelectronic and transport properties. Our calculated optical properties indicate that these materials can find applications in solar cells. Moreover, the electronic transport properties computed using Boltzmann transport equation suggest carrier concentrations in MgSc2 S4 to MgSc2 Se4 spinels can be tuned for making them suitable for metal ion batteries.