Electronic properties of edge functionalized S-graphene nanoribbons

The structural and electronic properties of edge functionalized S-graphene nanoribbons are studied based on density functional theory. The C atoms of both edges of S-graphene nanoribbons are saturated with -H, -F, -OH, -S, and -Cl groups. It is shown that these edge functionalized nanoribbons are thermally stable. Their electronic properties are strongly dependent on the ribbon width and edge functionalization. The -S and -Cl edge functionalized S-graphene nanoribbons show metallic properties, while S-graphene nanoribbons functionalized by -H, -F, and -OH are semiconductors. Increasing the ribbon width -H, -F, and -OH edge functionalized S-graphene nanoribbons leads to semiconducting-metal transition. Our results indicate that functionalization is a proper way to tune the electronic properties of S-graphene nanoribbons towards various devices and sensing applications.

Automated summary

The study examined the structural and electronic properties of edge functionalized S-graphene nanoribbons, revealing that their electronic properties are highly influenced by ribbon width and edge functionalization. The metallic properties of S-graphene nanoribbons depend on the type of functionalization groups, with sulfur and chlorine edge-functionalized ribbons displaying metallic properties while hydrogen, fluorine, and hydroxyl functionalized ribbons are semiconductors. Functionalization was determined to be an effective method for tuning the electronic properties of S-graphene nanoribbons for various devices and sensing applications.