由GW计算纯石墨烷和官能化石墨烷的精确电子带隙
Accurate electronic band gap of pure and functionalized graphane from GW calculations
摘要：
利用GW近似，我们研究了最近合成的氢化石墨烯，命名为graphane的电子结构。对于这两种构象，最小带隙被发现是直接在$Γ$点，它有一个值为5.4 eV的稳定的椅子构象，其中H原子连接C原子交替的二维碳网络的相对侧。在亚稳定的船形构象中，能隙为4.9 eV。然后，使用超晶胞方法，通过引入羟基或H空位来修饰石墨烷的电子结构。在最后一种情况下，杂质态出现在价带最大值以上约2eV处。
英文摘要：
Using the GW approximation, we study the electronic structure of the recently synthesized hydrogenated graphene, named graphane. For both conformations, the minimum band gap is found to be direct at the $Γ$ point, and it has a value of 5.4 eV in the stable chair conformation, where H atoms attach C atoms alternatively on opposite sides of the two dimensional carbon network. In the meta-stable boat conformation the energy gap is 4.9 eV. Then, using a supercell approach, the electronic structure of graphane was modified by introducing either an hydroxyl group or an H vacancy. In this last case, an impurity state appears at about 2 eV above the valence band maximum.
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