First-Principles Investigation of Structural, Thermal and Transport Properties of Anatase TiO2

Abstract

A theoretical calculation of the structural, thermal and transport properties of anatase titanium dioxide (TiO 2 ) was investigated with the help of density functional theory and Boltzmann theory. The fully optimized structure was obtained by minimizing the total energy. The variations of the volume (V), bulk modulus (B), Debye temperature (H), heat capacities at constant volume (C v ) and constant pressure (C p ), entropy (S), Grü neisen parameter (c) and thermal expansion coefficient (a) as a function of the pressure (P) and temperature (T) were all obtained and analyzed in detail. Boltzmann theory calculations have been used to evaluate important transport properties such as Seebeck coefficient (S), electrical conductivity (r), electronic thermal conductivity (K el ) and power factor (S 2 r) with respect to scattering time (s) as a function of chemical potential (l).

Temperature‐Dependent Raman Study of Nanostructured and Multifunctional Materials

“…In this review we present our experimental results related to the temperature dependence of the most intense anatase E g Raman mode, taken from laser‐synthesized and commercial anatase nanopowder samples, published in our earlier papers . The interpretation of these results is slightly modified here, in accordance with recent experimental and theoretical findings related to the variation of nanostructural properties of anatase with temperature …”

“…[1,2] The interpretation of these results is slightly modified here, in accordance with recent experimental and theoretical findings related to the variation of nanostructural properties of anatase with temperature. [26][27][28][29][30] The results of a detailed study of the most intense E g mode in the Raman spectra of anatase nanopowder synthesized by laserinduced pyrolysis, with crystallite size about 12.3 nm, are presented in the Figure 1. The spectra in the temperature range from 25 to 300 K were taken in closed cryostat coupled with Jobin Yvon U1000 macro-Raman system.…”

Theoretical Evaluation of Thermal Properties of TiO2 Anatase and Rutile by using Einstein-Debye Approximation

“…The titanium dioxide TiO 2 plays important roles in fundamental studies, such as solar cells, biosensors, photocatalysis and thermoelectric devices [1][2][3][4][5][6][7]. Titanium dioxide is found in nature in three forms as anatase, rutile, and brookite polymorphs.…”

“…Note that anatase has more applications despite is less stable than other states. The accurate evaluation problem of thermodynamic properties in various temperature ranges is extremely important for its application area to the conversion of heat into electric power [1,2]. In the studies dedicated to investigate the thermal properties of titanium dioxide, the various methods have been applied for the whole range of temperature [6][7][8][9][10][11][12][13][14].…”

“…In the studies dedicated to investigate the thermal properties of titanium dioxide, the various methods have been applied for the whole range of temperature [6][7][8][9][10][11][12][13][14]. Especially, in study [1], there are some significant numerical results of the isothermal bulk modules, heat capacities, entropy, thermal expansion coefficient and vibrational Helmholtz free energy for titanium dioxide. Also, the some efficient solution approaches are also given in Refs.…”