α-TeO2和β-TeO2多晶体的小压缩应变调谐：根据第一原理计算得出的电子、线性和非线性光学特性

IF 2.8 3区化学 Q3 CHEMISTRY, PHYSICAL

Chemical Physics Letters Pub Date : 2024-10-04 DOI:10.1016/j.cplett.2024.141669

M. Naveed-Ul-Haq

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引用次数: 0

摘要

本研究探讨了 2% 压缩应变对 α-TeO2 和 β-TeO2 多晶体的结构、电子和光学特性的影响。 α-TeO2 的带隙从 3.64 eV 增加到 3.70 eV，而 β-TeO2 的带隙从 3.632 eV 减小到 3.53 eV。晶格参数在 α-TeO2 中均匀降低，但在β-TeO2 中变化不同。PDOS 分析表明，O-2p 和 Te-5p 态在带边缘附近占主导地位。光学行为是各向异性的，在应变作用下偏振性和折射率增强。非线性光学特性会随着应变的增加而改善，尤其是与二次谐波产生有关的非线性电感成分。天生有效电荷（Born Effective Charge）显示钛极化增加，氧极化减少，从而影响介电响应。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

Small compressive strain tuning of α-TeO2 and β-TeO2 polymorphs: Electronic, linear, and nonlinear optical properties from first-principles calculations

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Small compressive strain tuning of α-TeO2 and β-TeO2 polymorphs: Electronic, linear, and nonlinear optical properties from first-principles calculations

This study examines the effects of 2 % compressive strain on the structural, electronic, and optical properties of α-TeO₂ and β-TeO₂ polymorphs. α-TeO₂’s bandgap increases from 3.64 eV to 3.70 eV, while β-TeO₂’s decreases from 3.632 to 3.53 eV. Lattice parameters uniformly reduce in α-TeO₂, but vary dissimilarly in β-TeO₂. PDOS analysis shows O-2p and Te-5p states dominate near the band edges. Optical behavior is anisotropic, with enhanced polarizability and refractive indices under strain. Nonlinear optical properties improve with increased strain, especially the non-linear susceptibility components, which are relevant for second-harmonic generation. Born Effective Charges show increased Te polarization and reduced oxygen polarization, impacting dielectric response.

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来源期刊

Chemical Physics Letters 化学-物理：原子、分子和化学物理

CiteScore

5.70

自引率

3.60%

发文量

798

审稿时长

33 days

期刊介绍： Chemical Physics Letters has an open access mirror journal, Chemical Physics Letters: X, sharing the same aims and scope, editorial team, submission system and rigorous peer review. Chemical Physics Letters publishes brief reports on molecules, interfaces, condensed phases, nanomaterials and nanostructures, polymers, biomolecular systems, and energy conversion and storage. Criteria for publication are quality, urgency and impact. Further, experimental results reported in the journal have direct relevance for theory, and theoretical developments or non-routine computations relate directly to experiment. Manuscripts must satisfy these criteria and should not be minor extensions of previous work.