First-principles Prediction of the Electronic Property, Carrier Mobility and Optical absorption in edge-modified pristine sawtooth penta-graphene nanoribbons (SSPGNRs)

Abstract Based on the first-principle calculations, we systematically study the electronic property, carrier mobility and optical absorption spectra in the monohydrogen(H), dihydrogen(2H) and Al edge-modified pristine sawtooth penta-graphene nanoribbons (SSPGNRs), respectively. Our results show that the SSPGNRs have suitable band gap, high carrier mobility and good optical absorption. The charge carrier mobility of SSPGNRs can be as high as 104 cm2 V−1 s−1, behave like n-type semiconductor, the different edge modifications enable SSPGNRs to convert from n-type to p-type semiconductor, and specifically, spin-splitting occurs in the band structure of the 2H-SSPGNR. Furthermore, the edge modifications can change the optical absorption that the absorption spectrum of Al-SSPGNR increases in visible and ultraviolet light regions obviously. The spin and optoelectronic properties of SSPGNRs with different edge modifications suggest its potential applications in spin electronics, optoelectronic devices and solar cells, which also provide some theoretical guidance for regulating the properties of SSPGNRs by edge modifications.