论文标题
sp $^{2} $/sp $^{3} $在$α$ -AL $ _ {2} $ o $ $ _ {3} | $ graphene接口处
sp$^{2}$/sp$^{3}$ bonding controlling mechanism at the $α$-Al$_{2}$O$_{3}|$graphene interface
论文作者
论文摘要
这里报道的第一原理计算阐明了$α$ -AL $ _ {2} $ o $ $ $ _ {3} $和石墨烯的界面特性的影响，重点是结构和电子属性。各种触点接口和不同的$α$ -AL $ _ {2} $ o $ _ {3} $表面终止均与氧化氧化铝氧化氧化铝一起考虑。我们表明，取决于铝还是氧气与石墨烯接触，$ sp^{3} $结构变形和自发自旋偏振可能发生在界面接触旁边。有趣的是，某些情况在石墨烯带结构中导致$ p $ -type掺杂，具体取决于最初的$α$ -AL $ _ {2} $ o $ $ $ _ {3} $几何形状。也突出显示了离开氧化铝的表面悬挂键是否饱和的重要性，我们表明，它可能是通过界面上氧气和碳原子之间的$ sp^{3} $键的影响来打开石墨烯间隙的控制机制。我们讨论利用这种敏感性用于实际应用的潜力。
First-principles calculations reported here illuminate the effects of the interfacial properties of $α$-Al$_{2}$O$_{3}$ and graphene, with emphasis on the structural and electronic properties. Various contact interfaces and different $α$-Al$_{2}$O$_{3}$ surface terminations are considered with on and slightly-off stoichiometric aluminium oxide. We show that depending on whether aluminium or oxygen is in contact with graphene, an $sp^{3}$ structural deformation and spontaneous spin-polarization may occur next to the interface contact. Interestingly, some cases cause a $p$-type doping in the graphene band structure, depending on the initial $α$-Al$_{2}$O$_{3}$ geometry placed on graphene. The importance of leaving the surface dangling bonds of alumina saturated or not is also highlighted, and we show that it might be a control mechanism for opening a gap in graphene by the influence of the $sp^{3}$ bond between oxygen and carbon atoms at the interface. We discuss the potential of utilizing this sensitivity for practical applications.
