Fully functionalization has opposite effect on carrier mobility of two-dimensional BN

Developing nano-field-effect transistor (nano-FET) requires two-dimensional (2D) material with proper large band-gap, good air-stability, and functional carrier mobility . As known, 2D BN meets the first two conditions. Now, our numerical results show that pristine and fully functionalized 2D BN performs useable and tunable carrier mobility (4–23,000 cm 2 V −1 s −1 ). What's more, fully functionalization can significantly enhance the electron mobility (up to 34,000 cm 2 V −1 s −1 ) and suppress the hole mobility (close to 0 cm 2 V −1 s −1 ). Our work further taps the potential for 2D BN and should shed some light on its practical application in future nano-FET. • The pristine 2D BN performs useable carrier mobility (167–2000 cm 2 V −1 s −1 ). • Fully functionalization can saturates the out-plane dangling bond ( p z orbitals) and results in stable puckered 2D BN. • The structural transformation from flattened hexagonal structure to buckled configuration can significantly enhance the electron mobility (up to 34,000 cm 2 V −1 s −1 ) and suppress the hole mobility (close to 0 cm 2 V −1 s −1 ). • This feature enables 2D-BN to assemble conductivity-adjustable nanoelectronics devices.