DFT Calculation for Adatom Adsorption on Graphene

Nakada, Kengo; Ishii, Akira

doi:10.5772/20477

Cited by 70 publications

(82 citation statements)

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“…For the graphene surface the bridge site was found to be the most favorable adsorption site for both B and N adsorbates. [38] However, we find that the most favorable adsorption sites on the silicene surface are the valley and bridge sites for B and N adsorbates, respectively. While the adsorption of the B (N) atom occurs with a -1.8 (-4.6) eV binding energy on graphene, [38] for silicene the bonding between B (N) and the silicene lattice is stronger with a binding energy of -5.85 (-5.54) eV.…”

Section: A Atomic Structure and Migration Barriersmentioning

confidence: 89%

“…[38] However, we find that the most favorable adsorption sites on the silicene surface are the valley and bridge sites for B and N adsorbates, respectively. While the adsorption of the B (N) atom occurs with a -1.8 (-4.6) eV binding energy on graphene, [38] for silicene the bonding between B (N) and the silicene lattice is stronger with a binding energy of -5.85 (-5.54) eV. The Al and P atom preferential adsorption sites were found to be the valley site with a binding energy of -2.87 eV and the hill site with an adsorption energy of -5.28 eV, respectively.…”

Section: A Atomic Structure and Migration Barriersmentioning

confidence: 89%

“…The linear crossing of p bands of silicene at the K symmetry point is again completely removed. On a graphene lattice, upon B adsorption, 0.4 e is transferred to graphene and upon N adsorption 0.7 e is transferred from graphene to N. [38] However, due to its sp 3 -like lattice structure, silicene has a highly reactive surface and therefore some different adsorption characteristics can be expected. The charge transfer occurs from silicene to the adsorbate for the B, N and P adatoms.…”

Section: B Electronic Structurementioning

confidence: 99%

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Adsorption and absorption of boron, nitrogen, aluminum, and phosphorus on silicene: Stability and electronic and phonon properties

et al. 2013

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Ab initio calculations within the density-functional theory formalism are performed to investigate the chemical functionalization of a graphene-like monolayer of silicon -silicene -with B, N, Al or P atoms. The structural, electronic, magnetic and vibrational properties are reported. The most preferable adsorption sites are found to be valley, bridge, valley and hill site for B, N, Al and P adatoms, respectively. All the relaxed systems with adsorbed/substituted atoms exhibit metallic behaviour with strongly bonded B, N, Al, and P atoms accompanied by an appreciable electron transfer from silicene to the B, N and P adatom/substituent. The Al atoms exhibit opposite charge transfer, with n-type doping of silicene and weaker bonding. The adatoms/substituents induce characteristic branches in the phonon spectrum of silicene, which can be probed by Raman measurements. Using molecular dynamics we found that the systems under study are stable up to at least T = 500 K. Our results demonstrate that silicene has a very reactive and functionalizable surface.

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Section: A Atomic Structure and Migration Barriersmentioning

confidence: 89%

Section: A Atomic Structure and Migration Barriersmentioning

confidence: 89%

Section: B Electronic Structurementioning

confidence: 99%

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Adsorption and absorption of boron, nitrogen, aluminum, and phosphorus on silicene: Stability and electronic and phonon properties

et al. 2013

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“…Due to the different bonding mechanism in vdWE, compared to conventional epitaxy with strong chemical bonding, the grown materials do not need to be lattice matched with the graphitic substrate and no strain induced interfacial defects are to be expected. Due to the increasing interest of using graphene as a substrate material for epitaxial growth, recent density functional calculations have been employed to investigate the adsorption sites and adsorption energies of different atoms and molecules on the graphene surface [165,166]. These theoretical calculations predict the plausibility of also conventional epitaxy i.e.…”

Section: Nw Growth On Graphenementioning

confidence: 99%

Position-Controlled Uniform GaAs Nanowires on Silicon using Nanoimprint Lithography

et al. 2014

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This thesis deals with the growth of GaAs nanowires (NWs) by molecular beam epitaxy (MBE) using vapor-liquid-solid method on various substrates including GaAs(111)B, Si(111) and graphene. The growth of the NWs on GaAs substrates was carried out by Au-catalyzed technique, whereas the growths on Si and graphene substrates were carried out using self-catalyzed technique that has been the main focus of this thesis. The long-term goal of this work was to produce p-n radial junction GaAs NWs for solar cell applications.Necessary conditions were established for obtaining vertical self-catalyzed GaAs NWs on Si(111), which is reproducible from run-to-run. One of the major issues in these NWs grown by both Au-and self-catalyzed techniques is their crystal structure. The Au-catalyzed GaAs NWs usually adopt a wurtzite (WZ) crystal phase, whereas the self-catalyzed NWs a zinc blende (ZB) phase. However, in both the cases the NWs contain stacking faults, rotational twins or/and a mixed crystal phase. The ZB and WZ phases show different optical properties, and one phase might be favored over other for certain applications. Therefore the crystal phase was controlled within single NWs by tuning the V/III ratio and introducing GaAsSb inserts. The change of the crystal phases was correlated with the change in the contact angle of the Ga droplet.Since the discovery of graphene, an ultra-thin two-dimensional material, the research on graphene has become an active field in recent years due to its remarkable properties including excellent electrical and thermal conductivities, mechanical strength and flexibility, and optical transparency. By growing the semiconductor NWs on graphene, a completely new hybrid system can be envisioned where the unique properties of both NWs and graphene can be utilized. Therefore we established a method for the growth of semiconductor NWs on graphene by demonstrating epitaxial growth of vertical GaAs and InAs NWs on different graphitic substrates.Core-shell heterostructure, doping, optical properties, and position controlled growth of self-catalyzed GaAs NWs were investigated. Growth of GaAs/GaAsSb coreshell NWs where the Sb content was tuned from about 10% -70% was studied. The effect of growth temperature and the Sb flux on the morphology of GaAsSb shell was investigated. In addition, by utilizing the core-shell geometry where the shell copies the crystal phase of the core, WZ phase of GaAsSb was demonstrated. Successful p-type doping of GaAs core using Be as dopant, and n-type doping of GaAs shell using Si and Te as dopants were achieved. To investigate the optical properties, GaAs/AlGaAs coreshell NWs were grown with different V/III ratios during the core growth. The NWs grown with high V/III ratio, despite containing a higher density of twinned ZB and WZ GaAs with SFs, were found to have superior optical quality as compared to the NWs grown with low V/III ratio that contain pure ZB GaAs. The observed V/III ratio dependent optical quality was correlated to the intrinsic defects such as As vac...

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“…17,[46][47][48] It is known that the shift is sensitive to the concentration of dopants and/or adatoms (i.e., the size of the simulation cell). Also, the calculations of charge transfer derived from several methods such as integration of the density of states (DOS), line distribution of the charge density di↵erences, and classical approaches show inconsistent results.…”

Section: A Alcl/graphene Interactionmentioning

confidence: 99%

Growth of metalloid aluminum clusters on graphene vacancies

Alnemrat

Mayo

DeCarlo

et al. 2016

The Journal of Chemical Physics

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Ab initio simulations are used to show that graphene vacancy sites may o↵er a means of templated growth of metalloid aluminum clusters from their monohalide precursors. We present density functional theory and ab initio molecular dynamics simulations of the aluminum halide AlCl interacting with a graphene surface. Unlike a bare Al adatom, AlCl physisorbs weakly on vacancy-free graphene with little charge transfer and no hybridization with carbon orbitals. The barrier for di↵usion of AlCl along the surface is negligible. Covalent bonding is seen only with vacancies and results in strong chemisorption and considerable distortion of the nearby lattice. Car-Parrinello molecular dynamics simulations of AlCl liquid around a graphene single vacancy show spontaneous metalloid cluster growth via a process of repeated insertion reactions. This suggests a means of templated cluster nucleation and growth on a carbon substrate and provides some confirmation for the role of a trivalent aluminum species in nucleating a ligated metalloid cluster from AlCl and AlBr solutions. C 2016 AIP Publishing LLC. [http://dx

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DFT Calculation for Adatom Adsorption on Graphene

Cited by 70 publications

References 0 publications

Adsorption and absorption of boron, nitrogen, aluminum, and phosphorus on silicene: Stability and electronic and phonon properties

Adsorption and absorption of boron, nitrogen, aluminum, and phosphorus on silicene: Stability and electronic and phonon properties

Position-Controlled Uniform GaAs Nanowires on Silicon using Nanoimprint Lithography

Growth of metalloid aluminum clusters on graphene vacancies

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