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The high carrier mobility in graphene promises its utility in electronicsapplications. Azobenzene is a widely studied organic molecule for switchableoptoelectronic devices that can be synthesized with a wide variety of ligandsand deposited on graphene. Using first-principles calculations, we investigategraphene doping by physisorbed azobenzene molecules with variouselectron-donating and -accepting ligands. We confirm previous experimentalresults that demonstrate greater p-doping of graphene for the trans compared tocis configuration when using a SO$_3$ electron-accepting ligand, however wefind that NO$_2$ ligands maximize the p-doping difference between isomers. Wealso examine how these doping effects change when the graphene monolayer issupported on a silica substrate. We then extend these findings by examining thedoping effects of an applied electrical bias and mechanical strain to thegraphene, which lead to changes in doping for both the trans and cis isomers.These results demonstrate a new type of multi-control device combining light,electric field, and strain to change carrier concentration in graphene.

First-principles study of multi-control graphene doping using light-switching molecules