Tunable bandgap opening in the proposed structure of silicon-doped graphene

Abstract

A specific structure of doped graphene with substituted silicon impurity is introduced and ab initio density-functional approach is applied for the energy band structure calculation of the proposed structure. Using the band structure calculation for different silicon sites in the host graphene, the effect of silicon concentration and unit cell geometry on the bandgap of the proposed structure is also investigated. Chemically, silicon-doped graphene results in an energy gap as large as 2 eV according to density-functional theory calculations. As the authors will show, in contrast to previous bandgap engineering methods, such structure has significant advantages including wide gap tuning capability and its negligible dependency on lattice geometry.