Theoretical study of structural, elastic, electronic properties, and dispersion of optical functions of hexagonal ZnTiO₃

Abstract

Structural, elastic, mechanical, electronic properties, and dispersion of optical functions of hexagonal ZnTiO3 have been investigated from first‐principles within density‐functional theory (DFT) using the norm‐conserving pseudopotentials method, within the generalized gradient approximation (GGA) to the exchange‐correlation functional. The calculated structural parameters agree with the available experimental and theoretical results. The elastic constants, bulk modulus, shear modulus, Young's modulus, Poisson's ratio, and Lamé's constants as well as mechanical stability have been studied, indicating that hexagonal ZnTiO3 is mechanically stable, anisotropic, and ductile. The electronic structure and chemical bonding of hexagonal ZnTiO3 have been analyzed according to the calculated energy band structure, density of states (DOS), and charge populations. Dispersion of optical functions is shown and analyzed, including the complex dielectric function, refractive index, extinction coefficient, reflectivity, absorption coefficient, loss function, and optical conductivity.

DFT Study of Methylene Blue Adsorption on ZnTiO3 and TiO2 Surfaces (101)

“…Consequently, ZnTiO 3 has an energy bandgap quite similar to that of TiO 2 , due to the fact that ZnTiO 3 involves both ZnO and TiO 2 . Our calculated results agree with the literature [5,18,54].…”

“…This ternary oxide has been widely used because of its outstanding properties and potential scientific and technical applications [17]. ZnTiO 3 has been investigated in a variety of applications as an antibacterial, catalyst, nanofiber, white pigment, microwave dielectric, gas sensor, nonlinear optical, corrosion inhibitor, and luminescent material [18][19][20][21][22][23], but its application in adsorption has not been sufficiently studied, despite the fact that the literature indicates that due to its great specific area, it could have an important potential as an adsorbent [24,25]. ZnTiO 3 is a polar oxide of the LiNbO 3 -type (LN-type) with both cations coordinated octahedrally in a three-dimensional framework of the octahedron perovskite (Pv) that shares corners [26].…”

Doping mechanism of Zn2+ions in Zn-doped TiO2prepared by a sol–gel method

“…It is found that both the TiO 2 (anatase or rutile) and the ZnTiO 3 consist of a TiO 6 (and ZnO 6 for ZnTiO 3 ) octahedral structure unit. 26,27 In comparison with ZnTiO 3 , rutile possesses similar TiO 6 octahedra while the TiO 6 octahedra of anatase is much distorted. Because of the similar crystal structure unit, the occurrence of ZnTiO 3 on the surface of TiO 2 would induce the formation of rutile during the calcination progress.…”

“…It is found from Figure 3 that P-500 exhibits a typical anatase structure and only a small amount of rutile is observed. It is noted that the addition of [26][27] . To testify this, Zn doped TiO 2 with the addition of rutile is prepared by the same procedure as shown in Figure S4.…”

Optical properties of zinc titanate perovskite prepared by reactive RF sputtering

“…Zinc titanate ZnTiO 3 has been reported to have remarkable mechanical, optical and insulating properties [8,9]. Due to high photocatalytic activity it has caught high attention [10].…”