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首页> 外文期刊>Materials Science and Engineering >Electronic and optical properties of pristine and Li/Na/K/Mg/Ca decorated net-Y: First-principles calculations
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Electronic and optical properties of pristine and Li/Na/K/Mg/Ca decorated net-Y: First-principles calculations

机译：原始和Li / Na / K / Mg / Ca装饰Net-Y：第一原理计算的电子和光学性质

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摘要

In this manuscripts, first principles based on density functional theory are used to study the optical properties of pristine and alkali/alkaline-earth metal atoms decorated net-Y. Based on the data of reflection, absorption, refraction, complex dielectric function and loss function under three different polarization, the optical properties of pristine and decorated net-Y are studied for the first time. The results show that the alkali/alkaline-earth metal decorated net-Y exhibits a significant optical response in a wide frequency range of 0 eV-27.0 eV. Under E_x and E_y polarization, alkali metals and alkaline-earth metals can notably change the reflection, refraction, absorption, and energy loss of net-Y. Under E_z polarization, except that net-Y exhibits a certain optical response in the higher ultraviolet band, there is no obvious response in other frequency ranges, and the modification of alkali/alkaline-earth metals will not have a significant impact on the optical properties of net-Y. Meanwhile, under E_x and E_y polarization, with the increase of the modified atomic number, the static dielectric constant, the maximum reflection coefficient, the static refractive index and the maximum absorption coefficient all show different degrees of oscillation behavior, not monotonic changes. Under E_z polarization, the relative optical property coefficients do not change significantly. These results imply that the optical performance of net-Y can be effectively controlled by changing the type of modified alkali/alkaline-earth metals atoms.
机译：在该稿件中，基于密度泛函理论的第一个原理用于研究原始和碱/碱土金属原子的光学性质装饰Net-y。基于三种不同极化下的反射，吸收，折射，复杂介质功能和损耗功能的数据，第一次研究原始和装饰NET-Y的光学性质。结果表明，碱/碱土金属装饰NET-Y在0 EV-27.0 EV的宽频范围内呈现显着的光学响应。在E_X和E_Y偏振下，碱金属和碱土金属可以尤其可以改变NET-Y的反射，折射，吸收和能量损失。在E_Z偏振下，除了Net-y在较高的紫外线带中表现出一定的光学响应，在其他频率范围内没有明显的反应，并且碱/碱土金属的改性对光学性质没有显着影响Net-y。同时，在e_x和e_y偏振下，随着修改原子序数的增加，静电介电常数，最大反射系数，静态折射率和最大吸收系数都显示出不同程度的振荡行为，而不是单调的变化。在E_Z偏振下，相对光学特性系数不会显着变化。这些结果暗示通过改变改性碱/碱土金属原子的类型，可以有效地控制NET-Y的光学性能。

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  • 来源
    《Materials Science and Engineering》 |2021年第9期|115269.1-115269.12|共12页
  • 作者

    Bai Li; Zhi-Gang Shao; Yu-Tao Feng;

  • 作者单位

    Guangdong Provincial Key Laboratory of Quantum Engineering and Quantum Materials Guangdong Engineering Technology Research Center of Efficient Green Energy and Environment Protection Materials SPTE South China Normal University Guangzhou 510006 China Department of Materials Science and Engineering Southern University of Science and Technology Shenzhen 518055 China;

    Guangdong Provincial Key Laboratory of Quantum Engineering and Quantum Materials Guangdong Engineering Technology Research Center of Efficient Green Energy and Environment Protection Materials SPTE South China Normal University Guangzhou 510006 China Guangdong-Hong Kong Joint Laboratory of Quantum Matter Frontier Research Institute for Physics South China Normal University Guangzhou 510006 China Advanced Energy Science and Technology Guangdong Laboratory Huizhou 516000 China;

    Guangdong Provincial Key Laboratory of Quantum Engineering and Quantum Materials Guangdong Engineering Technology Research Center of Efficient Green Energy and Environment Protection Materials SPTE South China Normal University Guangzhou 510006 China;

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  • 原文格式 PDF
  • 正文语种 eng
  • 中图分类
  • 关键词

    First-principles; Net-Y; Optical properties; 2D Materials;

    机译：第一原则;净y;光学性质;2D材料;

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