Optical conductivity of hydrogenated graphene from first principles
Optical conductivity of hydrogenated graphene from first principles
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DOI：
10.1103/physrevb.89.035437
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发表时间：
2013-09
影响因子：
3.7
通讯作者：
S. Putz;M. Gmitra;J. Fabian
中科院分区：
文献类型：
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作者：
S. Putz;M. Gmitra;J. Fabian
通过第一性原理计算研究了氢覆盖度对单面氢化石墨烯光学电导率的影响。为了解释不同程度的均匀氢覆盖，我们计算了各种尺寸的石墨烯超晶胞的复光学电导率，每个超晶胞包含一个额外的氢原子。我们使用线性化增广平面波方法，如在wien2k密度泛函理论代码中实现的那样，来表明氢覆盖强烈地影响氢化石墨烯的复杂光学电导率，从而影响氢化石墨烯的光学性质，例如吸收。我们发现，石墨烯在红外，可见光和紫外范围内的光学电导率具有不同的特征，这取决于氢覆盖的程度。这开辟了新的可能性，通过可逆氢化来定制石墨烯的光学性质，并通过非接触式光学吸收测量来确定实验中氢化石墨烯样品的氢覆盖率。
We investigate the effect of hydrogen coverage on the optical conductivity of single-side hydrogenated graphene from first-principles calculations. To account for different degrees of uniform hydrogen coverage we calculate the complex optical conductivity for graphene supercells of various sizes, each containing a single additional hydrogen atom. We use the linearized augmented plane wave method, as implemented in the wien2k density functional theory code, to show that the hydrogen coverage strongly influences the complex optical conductivity and thus the optical properties, such as absorption, of hydrogenated graphene. We find that the optical conductivity of graphene in the infrared, visible, and ultraviolet range has different characteristic features depending on the degree of hydrogen coverage. This opens up new possibilities to tailor the optical properties of graphene by reversible hydrogenation, and to determine the hydrogen coverage of hydrogenated graphene samples in the experiment by contact-free optical absorption measurements.