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Sulfur (S) doping in graphene is studied using first-principles calculations. The S dopants can assume various configurations such as graphitic-S, pyridinic-S, and pyrrolic-S, and prefer to locate at the graphene edges. Oxygen molecules (O2) can be adsorbed on the S dopants at the edges, but with much larger adsorption energies than required for catalyzing the oxygen reduction reaction. We found an...
The electronic properties of the charge carriers at the LaAlO 3 /SrTiO 3 interfaces are investigated by first principles studies. For the n-type interface, the carriers are located only on the SrTiO 3 side. For the p-type interface, the carriers are highly localized at the interface. A critical thickness of the LaAlO 3 overlayer exists, below which, the interface is...
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