Computational assessment and experimental study of optical and thermoelectric properties of rutile SnO2 semiconductor. (July 2021)

• Record Type: Journal Article
• Authors: Chaibi, K.; Benhaliliba, M.; Ayeshamariam, A.
• Is Part Of: Superlattices and microstructures. Volume 155(2021)
• Publication Date: 2021-07
• Subjects: Rutile SnO2 -- The phonon dispersion curve -- LDA -- GGA -- Optical properties -- Thermoelectric properties -- Bandgap; Superlattices as materials -- Periodicals; Microstructure -- Periodicals; Semiconductors -- Periodicals; Superréseaux -- Périodiques; Microstructure (Physique) -- Périodiques; Semiconducteurs -- Périodiques; 621.38152
• DOI: 10.1016/j.spmi.2021.106923
• Languages: English
• ISSNs: 0749-6036

Abstract

Abstract: Throughout this research, the optical and thermoelectric properties of rutile SnO2 are investigated using the ab-initio method and the experimental measurements. Both phonon dispersion curve and dynamical stability of rutile SnO2 have been investigated. The high static value of dielectric constant (4.2 LDA and 5.1 GGA ), and refractive index (2.1 LDA and 3.01 GGA ) are determined. Thermoelectric properties of pure SnO2 such as Seebeck coefficient, electrical conductivity, thermal conductivity, and the figure of merit are calculated as a result of temperature within 300–700 K range. The obtained values show that the pure rutile SnO2 can be a good candidate for a thermoelectric application. The obtained results of the current investigation demonstrate a potential application of rutile SnO2 in many thermoelectric, optoelectronics, and photonic applications. Deposited by spray pyrolysis method, a (110) -oriented tetragonal crystal structure of SnO2 thin layer is confirmed by X-ray patterns. SnO2 thin layer demonstrates a high transparency >80% within IR range with an optical bandgap of 3.5 eV. Furthermore photoluminescence analysis reveals the blue (452 nm) emission and SEM, AFM observations confirm the nanostructure aspect of such layers with an average grain size of 100 nm. Highlights Research: LDA and GGA approximations as exchange-correlation energy are used as a tool of computing the SnO2 parameters. The phonon dispersion curve has been calculated and the dynamical stability of this compound has been investigated. Photoluminescence study demonstrates Blue emissions. Nanostructures are detected in sprayed SnO2 layer. The rutile SnO2 is selected as promising multifunctional material for optoelectronic and photovoltaic applications.