4.4 Article

Electronic properties of edge functionalized S-graphene nanoribbons

Journal

SOLID STATE COMMUNICATIONS
Volume 330, Issue -, Pages -

Publisher

PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.ssc.2021.114286

Keywords

S-graphene; Nanoribbon; Edge functionalization; Energy band gap; Density functional theory

Funding

  1. Shahid Rajaee Teacher Training University

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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.
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.

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