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首页> 外文期刊>Materials Science and Engineering >Putting DFT to trial: For the exploration to correlate structural, electronic and optical properties of M-doped (M = Group Ⅰ, Ⅱ, Ⅲ, Ⅻ, ⅩⅥ) lead free high piezoelectric c-BiAlO_3
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Putting DFT to trial: For the exploration to correlate structural, electronic and optical properties of M-doped (M = Group Ⅰ, Ⅱ, Ⅲ, Ⅻ, ⅩⅥ) lead free high piezoelectric c-BiAlO_3

机译：将DFT施加到试验：用于勘探以相关的结构，电子和光学性能的M掺杂（M =Ⅰ，Ⅰ，Ⅲ，Ⅲ，Ⅳ，ⅹⅵ）无铅高压电C-Bialo_3

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摘要

Density functional theory is implemented using GGA-PBE functional for the exploration of structural, electronic and optical properties of M-doped BiAlC＞3, where M being Cs from Group Ⅰ, Mg from Group Ⅱ, Sc from Group Ⅲ, Zn from Group Ⅻ and Se from Group ⅩⅥ. Equilibrium lattice parameters, DOS, electronic band structures, and optical properties of M-doped BiAlO_3 are computed and compared after inclusion of different dopants. There is excellent agreement of the computed lattice parameters for all dopants with the existing literature. Transition metal substitution transformed indirect band gap (1.487 eV) of pure cubic BiA1O_3 into a direct band gap. Cs doping induced an increment in electronic band up to a value of 2.27 eV. Burstein-Moss effect is attributed to the upsurge in band gaps through Fermi-level shifting. Optical properties such as dielectric constant, absorption, reflectivity, loss function and refractive index are calculated and compared for different dopants. Rare earth metal doping showed startling results with static refractive index of 24.95 (pure = 2.87) and a static dielectric constant of 600 (pure = 8.2). The optical properties of c-BiA1O_3, performed for the first time, suggests that transition metal doping induced a transition in band gap from indirect form to the direct one and proposes excellent optical properties for rare earth doping for future applications in solar cells.
机译：利用GGA-PBE功能对M掺杂BialC> 3的结构，电子和光学性质进行勘探实施的密度函数理论，其中M是来自Ⅰ组，Ⅲ组的Ⅰ组，Ⅲ组，Zn的CsⅣ组的Cs和来自组的se。在包含不同掺杂剂的情况下，计算和比较M-Doped Bialo_3的平衡晶格参数，DOS，电子带结构和光学性质。对于所有掺杂剂，具有现有文献的所有掺杂剂的晶格参数非常吻合。过渡金属取代将纯立方BIA1O_3的间接带隙（1.487eV）转化为直接带隙。 CS掺杂在电子频带中升高到2.27eV的值。 Burstein-Moss效应归因于通过费米级移位的带隙中的高峰仪。计算诸如介电常数，吸收，反射率，损失功能和折射率的光学性质，并比较不同的掺杂剂。稀土金属掺杂显示出令人惊叹的结果，静态折射率为24.95（纯= 2.87），静态介电常数为600（纯= 8.2）。首次进行的C-BIA1O_3的光学性质表明，过渡金属掺杂从间接形式诱导带隙中的过渡到直接形成，提出了优异的光学性质，用于稀土掺杂以用于太阳能电池中的未来应用。

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  • 来源
    《Materials Science and Engineering》 |2021年第2期|114959.1-114959.9|共9页
  • 作者

    Muhammad Rizwan; Asma Ayub; M. Shakil; Zahid Usman; S.S.A. Gillani; H.B. Jin; C. B. Cao;

  • 作者单位

    School of Physical Sciences University of the Punjab Lahore Pakistan;

    Computational Materials lab Department of Physics University of Gujrat Gujrat 50700 Pakistan;

    Computational Materials lab Department of Physics University of Gujrat Gujrat 50700 Pakistan;

    Department of Physics Division of Science and Technology University of Education Lahore 54000 Pakistan;

    Department of Physics G. C University Lahore Pakistan;

    School of Materials Science and Engineering Beijing Institute of Technology Beijing 100081 PR China;

    School of Materials Science and Engineering Beijing Institute of Technology Beijing 100081 PR China;

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  • 正文语种 eng
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  • 关键词

    Band gap; Density of states; Moss-Burstein effect; Refractive index;

    机译：乐队差距;国家密度;苔藓植物效应;折射率;

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