Ca 取代 K 引发的团簇缺陷对 KDP 晶体电子结构和光学特性的影响

IF 2.6 3区物理与天体物理 Q2 PHYSICS, MULTIDISCIPLINARY Physica Scripta Pub Date : 2024-09-12 DOI:10.1088/1402-4896/ad75c6

Longfeng Zhao, Wei Hong, Tingyu Liu, Hao Hu and Jiachen Zhu

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引用次数: 0

摘要

使用 GULP 计算了 K 位点中 Ca 取代后的补偿机制。利用三种电荷态的密度泛函理论，评估了缺陷簇 CaK + VK/CaK + VH 对磷酸二氢钾 (KDP) 两相晶体的影响。利用杂化洪水 HSE06 和 FNV 对带边和缺陷形成能量进行了修正。出现了中性和-1价缺陷状态。簇状缺陷在 PE-KDP 中引起了明显的晶格畸变。值得注意的是，PE-KDP 出现了 2.89 eV 的额外光辐射，这表明它对结构产生了重大影响。稳定性比较分析倾向于 FE-KDP，为 KDP 晶体的利用提供了理论指导。

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Influence of Ca-substituted K-induced cluster defects on the electronic structure and optical properties of KDP crystals

Compensation mechanism following Ca substitution in K sites was computed using GULP. Utilizing density functional theory for three charge states, the impact of defect clusters CaK + VK/CaK + VH on potassium dihydrogen phosphate (KDP) crystals in both phases was assessed. Corrections to the band edge and defect formation energies were made employing hybridization floods HSE06 and FNV. Neutral and −1 valence defect states emerged. Cluster defects induced pronounced lattice distortion in PE-KDP. Notably, PE-KDP exhibited an additional photoemission of 2.89 eV, signifying a substantial structural impact. Comparative stability analysis favored FE-KDP, offering theoretical guidance for KDP crystal utilization.

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来源期刊

Physica Scripta 物理-物理：综合

CiteScore

3.70

自引率

3.40%

发文量

782

审稿时长

4.5 months

期刊介绍： Physica Scripta is an international journal for original research in any branch of experimental and theoretical physics. Articles will be considered in any of the following topics, and interdisciplinary topics involving physics are also welcomed: -Atomic, molecular and optical physics- Plasma physics- Condensed matter physics- Mathematical physics- Astrophysics- High energy physics- Nuclear physics- Nonlinear physics. The journal aims to increase the visibility and accessibility of research to the wider physical sciences community. Articles on topics of broad interest are encouraged and submissions in more specialist fields should endeavour to include reference to the wider context of their research in the introduction.