I. Institut für Theoretische Physik, Universität Hamburg, Jungiusstraße 9, D-20355 Hamburg, Germany.
Phys Rev Lett. 2010 Jul 30;105(5):056802. doi: 10.1103/PhysRevLett.105.056802. Epub 2010 Jul 27.
We develop a first-principles theory of resonant impurities in graphene and show that a broad range of typical realistic impurities leads to the characteristic sublinear dependence of the conductivity on the carrier concentration. By means of density functional calculations various organic groups as well as adatoms such as H absorbed to graphene are shown to create midgap states within ±0.03 eV around the neutrality point. A low energy tight-binding description is mapped out. Boltzmann transport theory as well as a numerically exact Kubo formula approach yield the conductivity of graphene contaminated with these realistic impurities in accordance with recent experiments.
我们发展了一个关于石墨烯中共振杂质的第一性原理理论，并表明，典型的现实杂质的广泛范围导致了电导率对载流子浓度的特征次线性依赖性。通过密度泛函计算，我们表明各种有机基团以及吸附到石墨烯上的氢等 adatoms 在中性点周围 ±0.03eV 的范围内会产生带隙中间状态。我们描绘了一个低能紧束缚描述。玻尔兹曼输运理论以及数值精确的 Kubo 公式方法得出了与最近实验相符的含有这些实际杂质的石墨烯的电导率。
