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

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

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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.

Inspec keywords: density functional theory; tuning; silicon; impurities; elemental semiconductors; semiconductor doping; energy gap; narrow band gap semiconductors; ab initio calculations; graphene

Other keywords: tunable bandgap opening; density functional theory calculations; lattice geometry; C:Si; energy gap; ab initio density-functional approach; silicon-doped graphene structure; previous bandgap engineering methods; unit cell geometry; wide gap tuning capability; silicon concentration effect; silicon impurity; energy band structure calculation

Subjects: Density functional theory, local density approximation (condensed matter electronic structure); Impurity concentration, distribution, and gradients; Elemental semiconductors; Ab initio calculations (condensed matter electronic structure); Electronic structure of crystalline elemental semiconductors; Semiconductor doping; Structure of graphene and graphene-related materials; Doping and implantation of impurities

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