Ultrahigh carrier mobility of penta-graphene: A first-principle study

Abstract

Within the formalism of density functional theory and using the concept of effective mass approximation, the electron-acoustic phonon scattering principle along with the deformation potential theory of Bardeen and Shockley, we have investigated the intrinsic charge carrier mobility of penta-graphene. The electron mobility of penta-graphene is significantly large compared to hole mobility and it is reasonably higher than other novel two-dimensional materials e.g. penta-X 2 C (X = P, As, Sb), Si-based pentagonal monolayer (SiX, X = B, C, N), penta-stanene monolayer and CaP 3 which possess the highest carrier (electron) mobility among phosphorene derivatives. This high carrier mobility originates from the low effective mass, low deformation potential and high stiffness constant of this material. As our main focus is to investigate the carrier mobility which depends on band edges, a detailed study about orbital contribution to the electronic states in the vicinity of band edges has been carried out. The intrinsic wide band gap and ultrahigh carrier mobility show the possible signature of using it in the fabrication of microelectronic devices, mainly in FETs and logic circuits and in optoelectronic devices . • The electron mobility of PG is significantly large compared to hole mobility. • Ultrahigh mobility originates from low effective mass and high stiffness constant. • The electron mobility of unstrained PG is 22.74 × 10 3 cm 2 /V at 300 K. • The electron mobility of PG varies from 11.72 to 40.90 × 10 3 cm 2 /V for +4% to −4% strain at 300 K. • PG may be suitable for microelectronics applications.