采用基于密度泛函理论框架下的第一性原理,研究石墨烯与Ge衬底之间的界面结构.计算结果表明,在3种衬底Ge(111)、Ge(100)和Ge(110)上界面结合能有相同的规律,均在平衡距离为3.3A时获得最低能量,平均每个碳原子的界面结合能分别为24.3 meV、21.1 meV和23.3 meV;通过构造0～60°之间不同的界面夹角,发现一个高对称性的界面结构;相比本征Ge衬底,石墨烯与H钝化后Ge衬底之间的界面平衡距离增大,结合能降低;H钝化能有效地屏蔽石墨烯与Ge衬底之间的相互作用,恢复了本征石墨烯的电子性质,起到缓冲层作用.
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