A first-principles study of spinel compounds for optoelectronics and thermoelectric applications
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Date
2023
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UMT, Lahore
Abstract
In this thesis, the optical properties and electronic structure approximation have been discussed comprehensively via implementing Density Functional Theory (DFT). Advancements in optical devices and telecommunication have increased the demand for composition with high optical coefficients. For this, several items with appropriate optical properties have been developed, some of which are based on the family of spinel compounds. Their flexibility in various construction and structure allows for the adjustment of their visual structures. Lithium ion battery has gained popularity due to the suitability of many technological applications. Recently, the LiMn2O4material has been used widely due to their improved optoelectronic properties. Spinel Compounds have potential applications in electrical and optoelectronics fields. We explore the optical and electronic properties of Li1-xNixMn2O4 where (x= 0.04 % and 0.08%) are calculated through first-principle method based on the approximation known as the GGA+U, where U is the Hubbard parameter. The generalized gradient approximation (GGA) and local density approximation (LDA) do not treat properly the transition metal. Therefore we have used the GGA+U. The band gap dependent optical characteristics such as dielectric constant, optical conductivity, refractive index and reflectivity are calculated and examined. The substitution of the cation is examined and investigated for the studied compound and a prominent change is noticed. The reinforcement of the cation percentage of Ni decreases the band-gap and its dependent optical characteristics. In different regions of the spectrum for device fabrication this alteration is highly recommended.