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基于第一性原理的氧化银纳米薄膜光学性质的研究

Optical Properties of Silver Oxide Nanofilms: A First Principle Calculation

  • 摘要: 采用密度泛函理论构建了氧化银表面结构, 并分析了薄膜厚度对结构稳定性及光学性质的影响规律, 得出了氧化银 (100)、(110) 和 (111) 纳米薄膜的折射率、介电函数。研究表明, 纳米薄膜的折射率、介电函数在可见光波段均低于块体, 对 (100) 和 (110) 面来说, 随着薄膜厚度的增加, 其折射率、介电函数实部逐渐增加并接近于块体。而对于消光系数来讲, 这三个表面构成的纳米薄膜均低于块体, 尤其 (111) 面的吸收相对于另外两个面来说更小, 其中21层和24层相对更小。因此可以得出结论:由氧化银纳米薄膜构建的光存储和磁光存储纳米薄膜器件, 具有更高的透过率。

     

    Abstract: The electronic structure of Ag2O nanofilms was theoretically calculated in the first principle method based on density functional theory.The influence of the low index planes and thickness on the optical properties and stability was investigated.The results show that the crystal planes and film thickness have a major impact.To be specific, the refractive index and dielectric function of Ag2O nanofilm were lower than those of bulk Ag2O in the visible light range; however, as the thickness increases, the refractive index and dielectric function of Ag2O (100) and (110) planes approach to those of the bulk.Bulk Ag2O has a larger extinction coefficient than Ag2O (100), (110) and (111) planes; and Ag2O (111) has a much smaller absorptance than the other two planes, especially in the 21st and 24th layers.We suggest that the optical and magneto-optical storage devices made of Ag2O nanofilms have higher transmittance.

     

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