( )Carrier mobility of one-dimensional vanadium selenide (V2Se9) monolayer and nanoribbon systems: DFT study

Vanadium selenide (V2Se9) is a true one-dimensional (1D) crystal composed of atomic nanochains bonded by van der Waals (vdW) interactions. Recent experiments revealed the mechanical exfoliation of newly synthesized V2Se9. In this study, we predicted the electronic and transport properties of V2Se9 through computational analyses. We calculated the intrinsic carrier mobility of V2Se9 monolayers (MLs) and nanoribbons (NRs) using density functional theory and deformation potential theory. We found that the electron mobility of the two-dimensional (2D) (010)-plane ML of V2Se9 is highly anisotropic, reaching mu(e)(2D,z) = 1327 cm(2) V-1 S-1 across the chain direction. The electron mobility of 1D NR systems in a (010)-plane ML of V2Se9 along the chain direction continuously increased as the thickness increased from 1-chain to 4-chain NR (width below 3 nm). Interestingly, the electron mobility of 1D 4-chain NR along the chain direction (mu(e)(1D,z) = 775 cm(2) V-1 s(-1)) was higher than that of a 2D (010)-plane ML (mu(e)(2D,z) = 567 cm(2) V-1 s(-1)). 2D, These results demonstrate the potential of vdW-1D crystal V2Se9 as a new nanomaterial for ultranarrow (sub-3 nm width) optoelectronic devices with high electron mobility.