Structural and electronic properties of graphene-ZnO interfaces: dispersion-corrected density functional theory investigations
Structural and electronic properties of graphene-ZnO interfaces: dispersion-corrected density functional theory investigations
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石墨烯-ZnO 界面的结构和电子性质：色散校正密度泛函理论研究
DOI：
10.1088/0957-4484/24/30/305401
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发表时间：
2013-08-02
期刊：
影响因子：
3.5
通讯作者：
Zhou, Zhen
中科院分区：
文献类型：
--
作者：
Xu, Pengtao;Tang, Qing;Zhou, Zhen
用第一性原理方法计算了石墨烯和氧化锌极性表面界面的几何和电子性质。界面处存在显著的范德华作用力，石墨烯和氧化锌之间由于功函数的不同而发生电荷转移。石墨烯的狄拉克点保持不变，尽管它吸附在氧化锌上，这意味着它与氧化锌的相互作用不会影响石墨烯的优良导电性。杂化体系中0-3 eV(相对于费米能)的激发电子主要积累在石墨烯上。计算结果为石墨烯/氧化锌杂化材料在光催化剂和太阳能电池中的良好性能提供了理论解释。
Detailed first-principles computations were performed on the geometric and electronic properties of the interfaces between graphene and ZnO polar surfaces. A notable van der Waals force exists at the interface, and charge transfer occurs between graphene and ZnO as a result of the difference in their work functions. The Dirac point of graphene remains intact despite its adsorption on ZnO, implying that its interaction with ZnO does not affect the superior conductivity of graphene. Excited electrons within the energy range of 0-3 eV (versus Fermi energy) in the hybrid systems are mainly accumulated on graphene. The computations provide a theoretical explanation for the good performance of graphene/ZnO hybrid materials in photocatalysts and solar cells.