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首页> 外文期刊>Physical chemistry chemical physics: PCCP >Intrinsic defects and their effects on the optical properties in the nonlinear optical crystal CdSiP2: a first-principles study
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Intrinsic defects and their effects on the optical properties in the nonlinear optical crystal CdSiP2: a first-principles study

机译：内在缺陷及其对非线性光学晶体CDSIP2中的光学性质的影响：第一原理研究

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摘要

In view of their high nonlinear optical coefficients and good phase-matching properties, CdSiP2 (CSP) crystals are considered as one of the most promising materials in the field of nonlinear optical applications. However, the slight absorption losses around 1.34 mm and 1.78 mm under e-polarized light have been affecting its performance. In this study, first-principles calculations were performed to identify the effects of various charge defects on the absorption properties. Different intrinsic defects in the CSP crystal were calculated using the HSE method and compared according to the specific chemical environments in the experiments. The results show that the point defects of V-Cd(2-), Si-Cd(2+) , and V-Si(4-), which can be spontaneously formed, are dominant in the Cd-poor environment. The combination of Si-Cd(2+) and V-Cd(2-) defects is the most favorable cluster in the Cd-poor case because of its relatively low formation energy. Furthermore, the antisite defect SiCd was found to be responsible for the main absorption peaks at 1.34 and 1.78 mm in the experimental spectra, whereas other defects and clusters, such as the defects Si-Cd(2+) and V-Si(0), also contribute to these red shifted absorptions. Our results intend to provide a guideline for adjusting the optical absorption in CSP by modifying its defects.
机译：鉴于它们的高非线性光学系数和良好的相位匹配特性，CdSiP2（CSP）的结晶被认为是最有前途的材料中的非线性光学领域的应用中的一个。然而，围绕1.34毫米和1.78毫米轻微吸收损耗下的e-偏振光已影响其性能。在这项研究中，进行了第一原理计算，以确定对吸收性能的各种电荷缺陷的影响。在CSP晶体不同的固有缺陷使用HSE方法根据在实验中的特定的化学环境计算和比较。结果表明：V-镉（2-），Si的镉（2+），和V-SI（4-），其可自发形成的点缺陷，是显性的在CD-环境恶劣。的Si-CD（2+）和V-CD（2-）缺陷的组合是因为它的相对低的形成能的在CD-差的情况下最有利的集群。此外，反位缺陷SICD被认为是负责在1.34和1.78毫米的实验谱的主要吸收峰，而其他缺陷和簇，如缺陷SICD（2+）和V-的Si（0） ，也有助于这些红移吸收。我们的研究结果打算用于通过修改其缺陷调整CSP光吸收提供的指南。

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    Wang Ci; Sun Jie; Gou Huiyang; Wang Shanpeng; Zhang Jian; Tao Xutang;

  • 作者单位

    Shandong Univ State Key Lab Crystal Mat Jinan 250100 Peoples R China;

    Shandong Univ State Key Lab Crystal Mat Jinan 250100 Peoples R China;

    Yanshan Univ Coll Mat Sci &

    Engn Key Lab Metastable Mat Sci &

    Technol Qinhuangdao 066004 Peoples R China;

    Shandong Univ State Key Lab Crystal Mat Jinan 250100 Peoples R China;

    Shandong Univ State Key Lab Crystal Mat Jinan 250100 Peoples R China;

    Shandong Univ State Key Lab Crystal Mat Jinan 250100 Peoples R China;

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  • 正文语种 eng
  • 中图分类 物理学;化学;
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