LAUSR

Abstract 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.