{"title":"探索压力下 TiO2 结构、电子和弹性特性的变化:DFT 研究","authors":"","doi":"10.1016/j.chemphys.2024.112459","DOIUrl":null,"url":null,"abstract":"<div><p>Titanium dioxide (TiO<sub>2</sub>) 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 TiO<sub>2</sub> 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 TiO<sub>2</sub> phases and offer insights that align with existing theoretical and experimental data. These findings provide a comprehensive understanding of behavior of TiO<sub>2</sub> under high-pressure condition which is crucial for optimizing its applications in various fields such as photocatalysis and solar cells.</p></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":null,"pages":null},"PeriodicalIF":2.0000,"publicationDate":"2024-09-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Exploring changes in structural, electronic and elastic properties of TiO2 under pressure: A DFT investigation\",\"authors\":\"\",\"doi\":\"10.1016/j.chemphys.2024.112459\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>Titanium dioxide (TiO<sub>2</sub>) 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 TiO<sub>2</sub> 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 TiO<sub>2</sub> phases and offer insights that align with existing theoretical and experimental data. These findings provide a comprehensive understanding of behavior of TiO<sub>2</sub> under high-pressure condition which is crucial for optimizing its applications in various fields such as photocatalysis and solar cells.</p></div>\",\"PeriodicalId\":272,\"journal\":{\"name\":\"Chemical Physics\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":2.0000,\"publicationDate\":\"2024-09-13\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Chemical Physics\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S030101042400288X\",\"RegionNum\":3,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q4\",\"JCRName\":\"CHEMISTRY, PHYSICAL\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Chemical Physics","FirstCategoryId":"92","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S030101042400288X","RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
Exploring changes in structural, electronic and elastic properties of TiO2 under pressure: A DFT investigation
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.
期刊介绍:
Chemical Physics publishes experimental and theoretical papers on all aspects of chemical physics. In this journal, experiments are related to theory, and in turn theoretical papers are related to present or future experiments. Subjects covered include: spectroscopy and molecular structure, interacting systems, relaxation phenomena, biological systems, materials, fundamental problems in molecular reactivity, molecular quantum theory and statistical mechanics. Computational chemistry studies of routine character are not appropriate for this journal.