First-principle simulations of XIn2S4 (X = Zn, Cd) thiospinels for energy harvesting devices

• Published in: Chemical physics letters 2019-05, Vol.723, p.44-50
• Main Authors: Majid, Farzana, Ata, Sadia, Moin ul Attique, H., Ali, Adnan, Haq, Bakhtiar Ul, Laref, A.
• Format: Article
• Language: English
• Subjects: Absorption of light; Electronic band gap; Figure of merit (ZT) scale; First-principle calculations
• ISSN: 0009-2614; 1873-4448
• DOI: 10.1016/j.cplett.2019.03.026

The optimized cubic crystal structure using Xcrysden Software. [Display omitted] •The opto-electronic and thermoelectric behavior of the XIn2S4 (X = Zn, Cd) thiospinels are studied by employing DFT.•Direct and indirect bandgap for ZnIn2S4 and CdIn2S4 respectively are observed.•The optical properties are determined in terms of dielectric constants and refraction.•The ZT values equivalent to unity can be achieved for both thiospinels. The opto-electronic and thermoelectric properties of the XIn2S4 (X = Zn, Cd) thiospinels are studied by employing the density functional theory (DFT) based methods. The stability of thiospinels has been confirmed by formation energy. Direct and indirect bandgap for ZnIn2S4 and CdIn2S4 respectively are observed. The values of band gaps that are determined with modified Becke and Johnson (mBJ) potential are good agreement with experimental values. The optical and thermoelectric properties are discussed in details. Our calculated values thermoelectric parameters such as ZT values equivalent to unity can be achieved for both thiospinel and make them promising candidate in energy harvesting devices.