Band Gap Control in Bilayer Graphene by Co-Doping with B-N Pairs

Abstract

The electronic band structure of bilayer graphene is studied systematically in the presence of substitutional B and/or N doping, using density functional theory with van der Waals correction. We show that introduction of B-N pairs into bilayer graphene can be used to create a substantial band gap, stable against thermal fluctuations at room temperature, but otherwise leaves the electronic band structure in the vicinity of the Fermi energy largely unaffected. Introduction of B-N pairs into B and/or N doped bilayer graphene likewise hardly modifies the band dispersions. In semiconducting systems (same amount of B and N dopants), however, the size of the band gap is effectively tuned in the presence of B-N pairs.

Adsorption and sensing of CO and NH3 on chemically modified graphene surfaces

“…1,2 Materials based on graphene are widely being tested and used in various elds ranging from optoelectronics to hydrogen storage. [2][3][4] As graphene based electronic devices have the disadvantage of being a zero band gap semi-metallic conductor, a lot of research, both experimental 5 and theoretical [6][7][8] is dedicated to modulate or engineer its band gap, to change it into the semi-conducting regime so as to tailor its optoelectronic properties. The most important ways to change the electronic band gap are, intrinsically doping the graphene [7][8][9][10] with p-and n-type dopants and extrinsically by adsorbing various molecular species on its surface.…”

“…[2][3][4] As graphene based electronic devices have the disadvantage of being a zero band gap semi-metallic conductor, a lot of research, both experimental 5 and theoretical [6][7][8] is dedicated to modulate or engineer its band gap, to change it into the semi-conducting regime so as to tailor its optoelectronic properties. The most important ways to change the electronic band gap are, intrinsically doping the graphene [7][8][9][10] with p-and n-type dopants and extrinsically by adsorbing various molecular species on its surface. [11][12][13][14] One of the most important way to improve the sensing property of graphene surfaces has been established as the introduction of foreign atoms or dopants on the graphene layer.…”

“…The type and the density of charge carriers can also be modulated by doping at different sites with different mole fractions. 7,8 The previous adsorption studies on doped graphene surfaces focus only on surfaces with a single dopant 28 and also mainly on transition metal doped surfaces [23][24][25][26] our major interest in the current work involve the study of molecular adsorption on graphene surfaces doped with boron and nitrogen, with varied concentrations of the dopants. In particular, the major objectives deal not only with the electronic structure alterations with increased dopant concentrations but also with the different congurational patterns, on which adsorptions of CO and NH 3 are considered.…”

Attenuation of Redox Switching and Rectification in Azulenequinones/Hydroquinones after B and N Doping: A First‐Principles Investigation

“…Nitrogen is also electron-rich compared to carbon and can induce electron conductivity in certain structures, while boron is electron-deficient relative to carbon and can thus induce hole conductivity. [25] This has afforded its use in various technological applications such as electronic catalysts for the oxygen reduction reaction, Li-ion batteries, or potential supercapacitors. [24,26] Co-doping different heteroatoms, e.g., boron and nitrogen into carbon-based materials such as graphene, can also provide interesting electronic properties due to the synergistic effect among heteroatoms.…”

“…[24,26] Co-doping different heteroatoms, e.g., boron and nitrogen into carbon-based materials such as graphene, can also provide interesting electronic properties due to the synergistic effect among heteroatoms. [25,27] In particular, substantial progress has been made in co-doping nitrogen and boron into carbon-based materials, which due to the electronic modification of its carbon structure can broaden its applications while maintaining its planar geometric structure. [27] Thus, the size of graphene's band gap can be effectively manipulated for potential biosensor applications and nanoelectronic devices.…”