探索压力下 TiO2 结构、电子和弹性特性的变化:DFT 研究

IF 2 3区 化学 Q4 CHEMISTRY, PHYSICAL Chemical Physics Pub Date : 2024-09-13 DOI:10.1016/j.chemphys.2024.112459
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引用次数: 0

摘要

二氧化钛(TiO2)是一种半导体材料,因其卓越的物理和化学特性而被广泛应用于多种领域。本研究探讨了金红石型、锐钛矿型和褐铁矿型二氧化钛相在高达 100 GPa 的静水压力下的结构、电子和弹性特性。在 0 GPa 时,计算得出的晶格参数和体积与实验数据非常接近。带状结构显示,金红石和褐铁矿显示出直接带隙,而锐钛矿显示出间接带隙。我们使用 Voigt-Reuss-Hill 近似法计算了包括体积模量、剪切模量、杨氏模量、考希压力、普氏比和泊松比在内的弹性特性。我们的研究结果证实了所有二氧化钛相的机械稳定性,并提供了与现有理论和实验数据相一致的见解。这些发现让人们全面了解了二氧化钛在高压条件下的行为,这对于优化其在光催化和太阳能电池等各个领域的应用至关重要。
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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.

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来源期刊
Chemical Physics
Chemical Physics 化学-物理:原子、分子和化学物理
CiteScore
4.60
自引率
4.30%
发文量
278
审稿时长
39 days
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.
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