Structural, optical, and electronic properties of barium titanate: experiment characterisation and first-principles study. (6th December 2022)

• Record Type: Journal Article
• Authors: Tihtih, Mohammed; Ibrahim, Jamal Eldin F. M; Basyooni, Mohamed A.; Belaid, Walid; Gömze, László A.; Kocserha, István
• Is Part Of: Materials technology. Volume 37:Number 14(2022)
• Page Start: 2995
• Page End: 3005
• Publication Date: 2022-12-06
• Subjects: BaTiO3 -- sol-gel -- DFT -- spectroscopy -- band structure; Materials -- Periodicals; Materials science -- Periodicals; Materials -- Technological innovations -- Periodicals; 620.1105
• DOI: 10.1080/10667857.2022.2107473
• Languages: English
• ISSNs: 1066-7857

Abstract

ABSTRACT: To study the structural, electronic, and optical properties of lead-free Barium titanate BaTiO3 (BT) ferroelectric material in its tetragonal structure, a combination of experimental and theoretical studies has been used and the obtained results were discussed. The studied BT compound was prepared via the sol–gel technique. The calculated bandgap energy (Eg ) and structural parameters of BT are determined using four types of exchange–correlation functionals (PBE, PBEsol, LDA, and PW91) in the perspective of the density functional theory (DFT). XRD and Raman analysis have shown that BT ceramic exhibits a tetragonal phase structure without any trace of impurity phases. The UV–vis investigation showed that BT has a bandgap energy of 3.19 eV, which is larger than the theoretically calculated values. The computed lattice parameter c is overestimated (as large as ~1% deviation) when using the LDA approximation. In contrast, PBEsol proved that those lattice constants were close to the experimental values (a deviation of less than 1%).