PNNL

Abstract

Magnetic properties and electronic structures of graphene with Cl, S, and P adsorption have been investigated using ab initio calculations. The adsorption of Cl leads to Fermi level shifting to valence band, which results in metallic graphene. A band gap of 0.6 eV emerges in a S-absorbed graphene, leading to the semiconducting graphene. The unpaired electrons in the absorbed P atom is polarized and thus, exhibits a magnetic moment of 0.86 µB, while no magnetic moment has been observed after Cl and S adsorption. This demonstrates that the magnetic properties and conductive behavior of graphene can be modified via atom adsorption. Specially, P-absorbed graphene may be useful for spintronic applications, such as tunneling magnetoresistance.