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首页> 外文期刊>Physical review >Electronic, dielectric, and optical properties of two-dimensional and bulk ice: A multiscale simulation study
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Electronic, dielectric, and optical properties of two-dimensional and bulk ice: A multiscale simulation study

机译：二维和散装冰的电子，电介质和光学性质：多尺度仿真研究

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摘要

The intercalated water into nanopores exhibits anomalous properties such as an ultralow dielectric constant. Multiscale modeling and simulations are used to investigate the dielectric properties of various crystalline two-dimensional ices and bulk ices. Although the structural properties of two-dimensional (2D) ices have been extensively studied, much less is known about their electronic and optical properties. First, by using density functional theory and density functional perturbation theory (DFPT), we calculate the key electronic, optical, and dielectric properties of 2D ices. Performing DFPT calculations, both the ionic and electronic contributions of the dielectric constant are computed. The in-plane electronic dielectric constant is found to be larger than the out-of-plane dielectric constant for all the studied 2D ices. The in-plane dielectric constant of the electronic response (ε_(el)) is found to be isotropic for all the studied ices. Second, we determined the dipolar dielectric constant of 2D ices using molecular dynamics simulations at finite temperature. The total out-of-plane dielectric constant is found to be larger than 2 for all the studied 2D ices. Within the framework of the random-phase approximation, the absorption energy ranges for 2D ices are found to be in the ultraviolet spectra. For comparison purposes, we also elucidate the electronic, dielectric, and optical properties of four crystalline ices (ice Ⅷ, ice Ⅺ, ice Ic, and ice Ih) and bulk water.
机译：将插入的水进入纳米孔表现出异常性质，例如超级介电常数。多尺度建模和仿真用于研究各种晶体二维冰和散镍的介电性能。尽管已经广泛研究了二维（2D）冰的结构特性，但是关于它们的电子和光学性质是较少的。首先，通过使用密度函数理论和密度函数扰动理论（DFPT），我们计算2D冰的关键电子，光学和介电特性。执行DFPT计算，计算介电常数的离子和电子贡献。发现面内电子介电常数大于所有研究的2D冰的平面外介电常数。发现电子响应的面内介电常数（ε_（ε_（ε_（ε_））对于所有研究的冰，是各向同性的。其次，我们在有限温度下使用分子动力学模拟确定了2D冰的偶极介电常数。对于所有研究的2D ICE，发现总面外介电常数被发现大于2。在随机相近似的框架内，发现2D冰的吸收能量范围在紫外光谱中。为了比较目的，我们还阐明了四个晶体冰（冰ⅷ，冰ⅺ，冰IC）和散装水的电子，电介质和光学性质。

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  • 来源
    《Physical review》 |2020年第18期|184202.1-184202.12|共12页
  • 作者

    S. Ghasemi; M. Alihosseini; F. Peymanirad; H. Jalali; S. A. Ketabi; F. Khoeini; M. Neek-Amal;

  • 作者单位

    School of Physics Damghan University Damghan 3671641167 Semnan Iran;

    Department of Physics University of Zanjan 45195-313 Zanjan Iran;

    Department of Physics Shahid Rajaee Teacher Training University 16875-163 Lavizan Tehran Iran;

    Department of Physics University of Zanjan 45195-313 Zanjan Iran;

    School of Physics Damghan University Damghan 3671641167 Semnan Iran;

    Department of Physics University of Zanjan 45195-313 Zanjan Iran;

    Department of Physics Shahid Rajaee Teacher Training University 16875-163 Lavizan Tehran Iran Department of Physics Universiteit Antwerpen Groenenborgerlaan 171 B-2020 Antwerpen Belgium;

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