Study on the electronic structures and optical properties of Ca-doped KH2PO4 crystal

Zhao, Longfeng; Liu, Tingyu; Hu, Hao; Zhu, Jiachen

doi:10.1016/j.mtcomm.2023.107492

Cited by 2 publications

References 45 publications

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

Zhao,

Hong,

Liu

et al. 2024

Phys. Scr.

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

Zhao,

Hong,

Liu

et al. 2024

Phys. Scr.

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

Zhao,

Hong,

Liu

et al. 2023

Preprint

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This paper elucidates the compensation mechanism that ensures electrical neutrality following the substitution of Ca for the K-site. It utilizes density functional theory (DFT) to quantify the impact of defect clusters (specifically CaK-VK / CaK-VH) on potassium dihydrogen phosphate (KDP) crystals. Hybrid Functional HSE06 and FNV are employed for correcting band edge problems and defect formation energies, respectively. Cluster defects in PE-KDP and FE-KDP were computed using GULP. The calculated results indicate that CaK is compensated by VK in PE-KDP and CaK is compensated by VH in FE-KDP, respectively. The calculated defect formation energies demonstrate the readiness of forming 0 and -1 valence defects in both structures, while the +1 valence defect does not occur. Furthermore, the electronic structure analysis reveals significant lattice distortions in the presence of K vacancies within the PE-KDP structure. Upon conducting an analysis of the density of states, it has been determined that the reduction in the band gap can be attributed to the presence of Ca2+. Furthermore, its impact is primarily observed in the modification of the conduction band's lower boundary. Spectral analysis indicates that FE-KDP exhibits absorption and emission peaks within the UV range, suggesting its stability. In contrast, PE-KDP does not exhibit an absorption peak within the visible range but does emit additional light at 2.89 eV(429nm), when the electron jumps between the defect transition level and VBM. The calculated results implies that the presence of defects diminishes the efficiency of laser irradiation. This study provides valuable theoretical guidance for the practical implementation of KDP crystals.

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Study on the electronic structures and optical properties of Ca-doped KH2PO4 crystal

Cited by 2 publications

References 45 publications

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

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

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

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