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首页> 外文期刊>Optical Materials >Insights into electronic and optical properties of AGdS_2 (A = Li, Na, K, Rb and Cs) ternary gadolinium sulfides
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Insights into electronic and optical properties of AGdS_2 (A = Li, Na, K, Rb and Cs) ternary gadolinium sulfides

机译：AGDS_2（A = Li，Na，K，RB和Cs）三元硫代硫化物的电子和光学性质的见解

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摘要

The ternary rare-earth sulfides ALnS2 have been widely applied in phosphors or scintillator materials. This study focused on systematically discussing the structural, electronic and optical properties of AGdS2 (A = Li, Na, K, Rb and Cs) ternary gadolinium sulfides using First-principles calculations for a better understanding of the physical properties of AGdS2. The Delta H values of all these sulfides reveal that they are phase stable, and LiGdS2 has the best phase stability. Electronic properties, including band structure, DOS, electron density difference and Mulliken population, provide that these sulfides are indirect band-gap semiconductors and have strong Gd-S covalent bonds and weak A-S ionic-covalent mixed bonds. The calculated absorption coefficients and reflectivity indicate that these AGdS2 sulfides are appropriate for the longer wavelength lasers. The anisotropy in optical properties for AGdS2 sulfides was studied through the polycrystalline and directional static dielectric constants epsilon 1(0) and static refractive indexes n(0), and the order of optical anisotropy can be obtained as LiGdS2 NaGdS2 KGdS2 RbGdS2 CsGdS2.
机译：三元稀土硫化硫化物AlnS2已广泛应用于磷光体或闪烁体材料。本研究专注于系统地讨论Agds2（A = Li，Na，K，Rb和Cs）三元芳硫醚的结构，电子和光学性质，使用一致原理计算以更好地理解Agds2的物理性质。所有这些硫化物的δH值表明它们是相稳定的，并且Ligds2具有最佳相位稳定性。电子性质，包括带结构，DOS，电子密度差和Mulliken群体，提供这些硫化物是间接带 - 间隙半导体，并且具有强大的GD-S共价键和弱A-S离子 - 共价混合键。计算的吸收系数和反射率表明这些AGDS2硫化物适合于较长波长激光器。通过多晶和定向静态介电常数ε1（0）和静态折射率N（0）研究用于AGDS2硫化物的光学性质的各向异性，并且可以获得光学各向异性的顺序作为LIGDS2和GT; nagds2＆ kgds2＆ RBGDS2＆ CSGDS2。

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  • 来源
    《Optical Materials》 |2021年第4期|110963.1-110963.9|共9页
  • 作者

    Wu Ying; Wang Xinyu; Wang Yong; Duan Yonghua; Peng Mingjun;

  • 作者单位

    Kunming Univ Sci & Technol Fac Mat Sci & Engn Kunming 650093 Yunnan Peoples R China;

    Kunming Univ Sci & Technol Fac Mat Sci & Engn Kunming 650093 Yunnan Peoples R China;

    Kunming Univ Sci & Technol Fac Mat Sci & Engn Kunming 650093 Yunnan Peoples R China;

    Kunming Univ Sci & Technol Fac Mat Sci & Engn Kunming 650093 Yunnan Peoples R China;

    Kunming Univ Sci & Technol Fac Mat Sci & Engn Kunming 650093 Yunnan Peoples R China;

  • 收录信息 美国《科学引文索引》(SCI);美国《工程索引》(EI);
  • 原文格式 PDF
  • 正文语种 eng
  • 中图分类
  • 关键词

    Ternary gadolinium sulfide; First-principles calculations; Electronic structure; Optical properties;

    机译：三元芳吡啶硫化物;第一原理计算;电子结构;光学性质;

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