Exploring changes in structural, electronic and elastic properties of TiO2 under pressure: A DFT investigation

• Published in: Chemical Physics
• Main Author: Samat M.H.; Taib M.F.M.; Sazman F.N.; Hussin N.H.; Yahya M.Z.A.; Ali A.M.M.; Hassan O.H.
• Format: Article
• Language: English
• Published: Elsevier B.V. 2025
• Online Access: https://www.scopus.com/inward/record.uri?eid=2-s2.0-85203965937&doi=10.1016%2fj.chemphys.2024.112459&partnerID=40&md5=6d8d05ea34cf6b69af79e29658ac2c8f

Titanium dioxide (TiO2) is a semiconductor material that widely used in numerous applications due to its exceptional physical and chemical properties. This study explores the structural, electronic and elastic properties of TiO2 phases in rutile, anatase and brookite under hydrostatic pressure up to 100 GPa. At 0 GPa, the computed lattice parameters and volumes align closely with experimental data. The band structure reveals that rutile and brookite exhibit direct band gaps while anatase shows an indirect band gap. Elastic properties including bulk modulus, shear modulus, Young's modulus, Cauchy pressure, Pugh ratio and Poisson's ratio were calculated using the Voigt-Reuss-Hill approximation. Our findings confirm the mechanical stability of all TiO2 phases and offer insights that align with existing theoretical and experimental data. These findings provide a comprehensive understanding of behavior of TiO2 under high-pressure condition which is crucial for optimizing its applications in various fields such as photocatalysis and solar cells. © 2024 Elsevier B.V.