Electronic and Structural Distortions in Graphene Induced by Carbon Vacancies and Boron Doping

Faccio, Ricardo; Fernández‐Werner, Luciana; Pardo, Helena; Goyenola, Cecilia; Ventura, Oscar N.; Mombrú, Álvaro W.

doi:10.1021/jp106764h

Cited by 149 publications

(131 citation statements)

References 42 publications

(66 reference statements)

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“…The formation energy of the graphene sheet containing a single vacancy calculated according to equation (1) was found to be 7.6 eV, which is in good agreement with the experimental value of 7.0 eV [26] and also with previous results of DFT calculations [27,28].…”

Section: Resultssupporting

confidence: 87%

Interaction between single vacancies in graphene sheet: An ab initio calculation

Scopel¹,

Paz²,

Freitas³

2016

Solid State Communications

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In order to investigate the interaction between single vacancies in a graphene sheet, we have used spin-polarized density functional theory (DFT). Two distinct configurations were considered, either with the two vacancies located in the same sublattice or in different sublattices, and the effect of changing the separation between the vacancies was also studied. Our results show that the ground state of the system is indeed magnetic, but the presence of the vacancies in the same sublattice or in different sublattices and the possible topological configurations can lead to different contributions from the π and σ orbitals to magnetism. On the other hand, our findings reveal that the net magnetic moment of the system with the two vacancies in the same sublattice move towards the value of the magnetic moment per isolated vacancy with the increase of the distance between the vacancies, which is ascribed to the different contributions due to π electrons. Moreover, it is also found that the local magnetic moments for vacancies in the same sublattice are in parallel configuration, while they have different orientations when the vacancies are created in different sublattices. So, our findings have clearly evidenced how difficult it would be to observe experimentally the emergence of magnetic order in graphene-based systems containing randomly created atomic vacancies, since the energy difference between cases of antiferromagnetic and ferromagnetic order decreases quickly with the increase in the distance separating each vacancy pair.

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Section: Resultssupporting

confidence: 87%

Interaction between single vacancies in graphene sheet: An ab initio calculation

Scopel¹,

Paz²,

Freitas³

2016

Solid State Communications

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show abstract

“…A more detailed investigation of this issue was reported by Faccio et al, who used GGA calculations to compare the effects caused by carbon vacancies and boron doping in graphene [18]. By studying monovacancies in graphene sheets of different sizes (and thus with variable degree of interaction between vacancies in different supercells), these authors found that a nonmagnetic solution was higher in energy by ca.…”

Section: Introductionmentioning

confidence: 99%

On the connection between structural distortion and magnetism in graphene with a single vacancy

Paz

Scopel

Freitas

2013

Solid State Communications

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The correlation between structural distortion and emergence of magnetism in graphene containing a single vacancy was investigated using first-principles calculations based on density functional theory (DFT). Our results have shown that a local distortion is formed around the vacancy, with reconstruction of two atomic bonds and with a dangling bond remaining at the third atom adjacent to the vacancy. A systematic investigation of the possible out-of-plane displacement of this third atom was then carried out, in order to ascertain its effects on the magnetic features of the system. The ground state was definitely found to be magnetic and planar, with spin-resolved σ and π bands contributing to the total magnetic moment. However, we have also found that metastable solutions can be achieved if an initial shift of the third atom above a minimum threshold from the graphene plane is provided, which leads to a non-planar geometry and a non-magnetic state.

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“…Doping with heteroatoms, especially B and N is a widely used technique to modulate the electronic properties (Panchakarla et al 2009;Wu et al 2010;Faccio 2010;Tang et al 2012;Gebhardt et al 2013) in graphene. B and N are neighboring elements of carbon in the periodic table and have nearly same size and mass that of carbon.…”

Section: Introductionmentioning

confidence: 99%

Stability and electronic properties of isomers of B/N co-doped graphene

Rani

Jindal

2013

Appl Nanosci

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We study and compare some of the possible isomers of BN co-doped graphene on the basis of their composition and electronic properties. The effect of doping has been studied theoretically by substituting the C atoms of graphene with an equal amount of B/N with their concentration varying from 4 % (2 atoms of the dopant in 50 host atoms) to 24 % and choosing different doping sites for each concentration. We made use of VASP (Vienna Abinitio Simulation Package) software based on density functional theory to perform all calculations. While the resulting geometries do not show much of distortion on doping, the electronic properties show a transition from semimetal to semiconductor with increasing number of dopants as in the case of individual B and N doping. The study shows that the BN doping introduces the band gap at the Fermi level unlike individual B and N doping which causes the shifting of Fermi level. High value of the cohesive energy indicates the stability of the resulting heterostructures. Isomers formed by choosing different doping sites differ significantly in relative stability and band gap introduced and these aspects, to a great extent, depend upon position of B and N atoms in the heterostructure.

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Electronic and Structural Distortions in Graphene Induced by Carbon Vacancies and Boron Doping

Cited by 149 publications

References 42 publications

Interaction between single vacancies in graphene sheet: An ab initio calculation

Interaction between single vacancies in graphene sheet: An ab initio calculation

On the connection between structural distortion and magnetism in graphene with a single vacancy

Stability and electronic properties of isomers of B/N co-doped graphene

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