Electronic structure and optical property of boron doped semiconducting graphene nanoribbons

Abstract

We present a system study on the electronic structure and optical property of boron doped semiconducting graphene nanoribbons using the density functional theory. Energy band structure, density of states, deformation density, Mulliken popular and optical spectra are considered to show the special electronic structure of boron doped semiconducting graphene nanoribbons. The C-B bond form is discussed in detail. From our analysis it is concluded that the Fermi energy of boron doped semiconducting graphene nanoribbons gets lower than that of intrinsic semiconducting graphene nanoribbons. Our results also show that the boron doped semiconducting graphene nanoribbons behave as p-type semiconducting and that the absorption coefficient of boron doped armchair graphene nanoribbons is generally enhanced between 2.0 eV and 3.3 eV. Therefore, our results have a great significance in developing nano-material for fabricating the nano-photovoltaic devices.

Binary and Ternary Atomic Layers Built from Carbon, Boron, and Nitrogen

“…Pristine graphene is a zero‐bandgap semiconductor, and subsequently limiting its applications in electronics and other applications. Doping graphene lattice substitutionally with guest atoms such as nitrogen,85, 95, 125–132 sulfur,125, 133 boron,134 and fluorine135–137 ( Figure a,b) opens up the bandgap of graphene and changes its chemical and surface characteristics. In some cases (e.g., boron), the dopants remain in the sp 2 hybridized configuration, but in some cases (e.g., fluorine) sp 3 bonding can be introduced, and the latter can change the planar nature of graphene.…”

The Investigations of Electronic Structure in Armchair Graphene Nanoribbons Doped B at the Edge

“…Fig. 3 The band of B-AGNRs of different width (Na=7, 8,9,10) According to the energy band theory, the energy band structure of AGNRs were broken after doping B at the edge. Since the boron atom electrons are one less than the carbon atom electrons, the doping of boron atoms makes the AGNRS become P-type semiconductors [9].…”

“…The doping of boron atoms at the nanoribbon edge will produce an energy split between π/π* levels, which will suppress the metallic bands near the Fermi level, giving rise to a semiconducting nanoribbon. So ,B-AGNRs is semiconductor with a certain band gap [10]. On the one hand, B-AGNRs limit the propagation of plane waves in the direction of the bandwidth, so that plane waves are reflected at the Brillouin zone boundary.…”

Predicted two-dimensional electrides: Lithium–carbon monolayer sheet

“…However, its electronic structure limits its applications in electronics and other applications. Doping graphene lattice substitutionally with guest atoms as such nitrogen [1][2][3][4], sulfur [5,6], boron [7], fluorine [8][9][10] and transition-metal atoms [11][12][13] opens up the bandgap of graphene and changes its chemical and surface characteristics.…”