Electronic properties and carrier mobility for penta-graphene nanoribbons with nonmetallic-atom -terminations.

Abstract Penta-graphene has been widely studied recently due to its superior properties for promising applications. We here theoretically investigate electronic property and carrier mobility for four kinds of penta-graphene nanoribbons (P-GNRs) terminated with nonmetallic atom (H, N, P, O, S and F) at two edges (one part of P-GNR surface). The calculations show that these ribbon possess a favorable energetic stability and thermal stability. Interestingly, three kinds of ribbons (ZZ-, ZA-, and AA-types) with these terminations have a basically similar electronic structure, only with terminations O and S, they can be semiconductors, whereas other are metals or quasi-metals. The remaining ribbon (SS-type) can maintained to be semiconductors for all types of termination situations. These behaviors are intimately related to the suppression of the edge states of edge C atoms due to the coupling effects of termination atoms. In particular, these ribbons also hold a rich carrier mobility feature from ∼101 to ∼104 cm2 V−1 s−1 at room temperature depending on termination atoms. The S atom termination can lead to a significant carrier polarity for all the ribbons, and size effects of ribbons on carrier mobility also is clearly observed as well. These findings suggests that the functionalized P-GNRs might hold promising potential applications in nanoelectronic devices. Graphical abstract Image 1 Highlights • Electronics and carrier mobility of edge-modified penta-graphene nanoribbons are studied. • Such ribbons show metallic or semiconducting behaviors depending on termination atoms. • Edge-modifications can regulate carrier mobility significantly. [ABSTRACT FROM AUTHOR]