Optoelectronic and thermoelectrical and mechanical properties of CdLu2X4 (X = S, Se) using first-principles calculations for energy harvesting applications. (1st June 2021)

• Record Type: Journal Article
• Authors: Zareef, Fasih; Rashid, Muhammad; Ahmadini, Abdullah Ali H.; Alshahrani, Thamraa; Kattan, Nessrin A.; Laref, A.
• Is Part Of: Materials science in semiconductor processing. Volume 127(2021)
• Publication Date: 2021-06-01
• Subjects: Spinel structure -- Optoelectronic devices -- Optical properties -- Solar cells -- Thermoelectric stability; Semiconductors -- Periodicals; Integrated circuits -- Materials -- Periodicals; Semiconducteurs -- Périodiques; Circuits intégrés -- Matériaux -- Périodiques; Electronic journals; 621.38152
• DOI: 10.1016/j.mssp.2021.105695
• Languages: English
• ISSNs: 1369-8001

Abstract

Abstract: First-principles study of spinel compounds CdLu2 X4 (X = S, Se) has been carried out using density functional theory based Wien2k code. Lattice parameters are consistent with the experimental data. Born's stability criteria confirm the mechanical stability, while the Poisson coefficient (ν > 0.26) and the Pugh ratio (B0 /G > 1.75) certifies the ductile nature of the compounds. Tran and Blah modified Becke-Johnson exchange potential was employed, which gives accurate values of direct bandgap 2.08/1.44 eV for CdLu2 S4 /Se4 . The maximum absorption of photon energy in the visible to the ultraviolet region is found. The high absorption in ultraviolet and visible regions makes them good candidates for solar cells and energy storage devices. Thermoelectric properties are studied using BoltzTrap code in terms of electrical and thermal conductivity, Seebeck coefficient, power factor, and figure of merit.