Single-side-hydrogenated graphene: Density functional theory predictions

Bhalchandra S. Pujari; Sergey Gusarov; Michael Brett; Andriy Kovalenko

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Single-side-hydrogenated graphene: Density functional theory predictions

机译：单面氢化石墨烯：密度泛函理论预测

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Hydrogenation has proven to be an effective tool to open the band gap of graphene. In the present density functional study, we demonstrate that single-side-hydrogenated graphene is a semiconductor with an indirect band gap of 1.35 eV, which is in between the gapless graphene and wide band-gap graphane and surprisingly close to silicon. We show that its electronic structure and lattice characteristics are substantially different from those of graphene, graphone, or graphane. The lattice parameter and C-C bond length are found to be lengthened by 15% of those of graphene. Our binding-energy analysis confirms that such a single-sided hydrogenation leads to energetically stable material, making it a promising candidate as an organic semiconductor.

机译：事实证明，加氢是打开石墨烯带隙的有效工具。在当前的密度泛函研究中，我们证明了单侧氢化石墨烯是一种半导体，其间接带隙为1.35 eV，介于无间隙石墨烯和宽带隙石墨烯之间，并且出乎意料地接近硅。我们表明，它的电子结构和晶格特性与石墨烯，石墨烯或石墨烷的电子结构和晶格特性大不相同。发现晶格参数和C-C键长增加了石墨烯的15％。我们的结合能分析证实，这种单面氢化可产生能量稳定的材料，使其成为有机半导体的有前途的候选者。

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《Physical review》 |2011年第4期|p.041402.1-041402.4|共4页
作者
Bhalchandra S. Pujari; Sergey Gusarov; Michael Brett; Andriy Kovalenko;
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National Institute for Nanotechnology, 11421 Saskatchewan Drive, Edmonton, Alberta, Canada, T6G 2M9,Department of Mechanical Engineering, University of Alberta, Edmonton, Alberta, Canada, T6G 2G8;

National Institute for Nanotechnology, 11421 Saskatchewan Drive, Edmonton, Alberta, Canada, T6G 2M9;

National Institute for Nanotechnology, 11421 Saskatchewan Drive, Edmonton, Alberta, Canada, T6G 2M9,Department of Electrical and Computer Engineering, University of Alberta, Edmonton, Alberta, Canada, T6G 2V4;

National Institute for Nanotechnology, 11421 Saskatchewan Drive, Edmonton, Alberta, Canada, T6G 2M9,Department of Mechanical Engineering, University of Alberta, Edmonton, Alberta, Canada, T6G 2G8;

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机译：单面氢化石墨烯：密度泛函理论预测

Single-side-hydrogenated graphene: Density functional theory predictions

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