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.

基于密度泛函理论研究了边缘官能化S-石墨烯纳米带的结构和电子性能。S-石墨烯纳米带的两个边缘的C原子均被–H，–F，–OH，–S和–Cl基团饱和。结果表明，这些边缘官能化的纳米带是热稳定的。它们的电子特性在很大程度上取决于色带的宽度和边缘的功能化。-S和-Cl边缘官能化的S-石墨烯纳米带表现出金属性能，而被-H，-F和-OH官能化的S-石墨烯纳米带是半导体。增加碳带宽度–H，–F和–OH边缘功能化的S-石墨烯纳米带会导致半导体金属过渡。