Journal ArticleDOI
On the band gaps and effective masses of mono and dual doped monolayer graphene
TLDR
In this paper, the authors studied the variation of band gaps and effective masses of doped graphene and found that the band gaps of both mono and dual doped GAs decay with respect to unit cell size.About:
This article is published in Computational Materials Science.The article was published on 2017-09-01. It has received 10 citations till now. The article focuses on the topics: Graphene nanoribbons & Bilayer graphene.read more
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Direct Determination of the Chemical Bonding of Individual Impurities in Graphene
Myron D. Kapetanakis,Wu Zhou,Micah P. Prange,Sokrates T. Pantelides,Stephen J. Pennycook,Juan Carlos Idrobo +5 more
TL;DR: Using a combination of Z-contrast imaging and atomically resolved electron energy-loss spectroscopy on a scanning transmission electron microscope, the chemical bonding of individual impurity atoms can be deduced experimentally.
Journal ArticleDOI
Boron-, sulfur-, and phosphorus-doped graphene for environmental applications
TL;DR: This review focuses on the approaches for synthesis and characterization of boron-, sulfur-, and phosphorus-doped graphene and their applications in the fields of adsorption, catalysis, and detection for environmental pollutants.
Journal ArticleDOI
Tailoring Electronic and Magnetic Properties of Graphene by Phosphorus Doping
Rostislav Langer,Piotr Błoński,Christoph Hofer,Petr Lazar,Kimmo Mustonen,Jannik C. Meyer,Toma Susi,Michal Otyepka +7 more
TL;DR: It is shown that that doping phosphorus in various bonding configurations can induce magnetism in graphene, and this results may enable the design of graphene-based organic magnets with tailored properties for future magnetic or spintronic applications.
Journal ArticleDOI
Silicon Carbide Induced Doping of Graphene: A new Potential Synthetic Route for SiC3 Siligraphene
C. Pereyra Huelmo,Pablo A. Denis +1 more
TL;DR: In this article, the substrate induced doping of epitaxial graphene leads to the formation of silicon doped graphene, with a precise location of the dopants in the valley regions between crests.
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Theoretical study of the structure and photoelectrical properties of tellurium (Te) doped graphene with the external electrical field
TL;DR: In this paper, the photoelectrical properties of Te doped graphenes with different contents were built and analyzed by using DFT method, and their properties were also discussed under the external electric field (−0.6 to 0.6
References
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Journal ArticleDOI
Efficient pseudopotentials for plane-wave calculations
TL;DR: It is found that these pseudopotentials are extremely efficient for the cases where the plane-wave expansion has a slow convergence, in particular, for systems containing first-row elements, transition metals, and rare-earth elements.
Journal ArticleDOI
The SIESTA method for ab initio order-N materials simulation
José M. Soler,Emilio Artacho,Julian D. Gale,Alberto García,Javier Junquera,Javier Junquera,Pablo Ordejón,Daniel Sánchez-Portal +7 more
TL;DR: In this paper, a selfconsistent density functional method using standard norm-conserving pseudopotentials and a flexible, numerical linear combination of atomic orbitals basis set, which includes multiple-zeta and polarization orbitals, was developed and implemented.
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AB INITIO Molecular Orbital Theory
TL;DR: In this paper, the use of theoretical models as an alternative to experiment in making accurate predictions of chemical phenomena is discussed, and the formulation of theoretical molecular orbital models starting from quantum mechanics is discussed.
Journal ArticleDOI
Van der Waals Density Functional for General Geometries
TL;DR: The proposed functional, which includes van der Waals forces in a seamless fashion, is applied to rare gas and benzene dimers, where it is shown to give a realistic description.
Journal ArticleDOI
A new local density functional for main-group thermochemistry, transition metal bonding, thermochemical kinetics, and noncovalent interactions.
Yan Zhao,Donald G. Truhlar +1 more
TL;DR: The new local density functional, called M06-L, is designed to capture the main dependence of the exchange-correlation energy on local spin density, spin density gradient, and spin kinetic energy density, and it is parametrized to satisfy the uniform-electron-gas limit.