Adsorption of carbon adatoms to graphene and its nanoribbons

Ataca, Can; Aktürk, Ethem; Şahin, Hasan; Çiraci, S.

doi:10.1063/1.3527067

Cited by 67 publications

(66 citation statements)

References 31 publications

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“…The dumbbell (DB) structure [20][21][22][23] of silicene has been the most critical ingredient in the construction of the layered bulk phase of Si. A single Si adatom initially at the top site of silicene pushes down the parent Si atom underneath to arrange a DB [22] structure as shown in Fig.…”

Section: Dumbbell Silicenementioning

confidence: 99%

Silicite: The layered allotrope of silicon

et al. 2014

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Based on first-principles calculations, we predict two new thermodynamically stable layered-phases of silicon, named as silicites, which exhibit strong directionality in the electronic and structural properties. As compared to silicon crystal, they have wider indirect band gaps but also increased absorption in the visible range making them more interesting for photovoltaic applications. These stable phases consist of intriguing stacking of dumbbell patterned silicene layers having trigonal structure with √ 3× √ 3 periodicity of silicene and have cohesive energies smaller but comparable to that of the cubic diamond silicon. Our findings also provide atomic scale mechanisms for the growth of multilayer silicene as well as silicites.

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Section: Dumbbell Silicenementioning

confidence: 99%

Silicite: The layered allotrope of silicon

et al. 2014

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“…Unusual properties of graphene promising for a variety of novel applications [23][24][25][26][27][28] have also triggered significant interest in one or several atom-thick honeycomb structures of binary compounds. Early experimental studies aiming to synthesize and characterize novel monolayer materials have revealed that graphene-like sheets of BN are also stable.…”

Section: Introductionmentioning

confidence: 99%

Adsorption of alkali, alkaline-earth, and 3dtransition metal atoms on silicene

2013

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The adsorption characteristics of alkali, alkaline earth and transition metal adatoms on silicene, a graphene-like monolayer structure of silicon, are analyzed by means of first-principles calculations. In contrast to graphene, interaction between the metal atoms and the silicene surface is quite strong due to its highly reactive buckled hexagonal structure. In addition to structural properties, we also calculate the electronic band dispersion, net magnetic moment, charge transfer, workfunction and dipole moment of the metal adsorbed silicene sheets. Alkali metals, Li, Na and K, adsorb to hollow site without any lattice distortion. As a consequence of the significant charge transfer from alkalis to silicene metalization of silicene takes place. Trends directly related to atomic size, adsorption height, workfunction and dipole moment of the silicene/alkali adatom system are also revealed. We found that the adsorption of alkaline earth metals on silicene are entirely different from their adsorption on graphene. The adsorption of Be, Mg and Ca turns silicene into a narrow gap semiconductor. Adsorption characteristics of eight transition metals Ti, V, Cr, Mn, Fe, Co, Mo and W are also investigated. As a result of their partially occupied d orbital, transition metals show diverse structural, electronic and magnetic properties. Upon the adsorption of transition metals, depending on the adatom type and atomic radius, the system can exhibit metal, half-metal and semiconducting behavior. For all metal adsorbates the direction of the charge transfer is from adsorbate to silicene, because of its high surface reactivity. Our results indicate that the reactive crystal structure of silicene provides a rich playground for functionalization at nanoscale.

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“…Hydrogen functionalization creates new band gap openings in graphene [10], and carbon adatoms significantly modify the electronic and magnetic properties of graphene [11][12][13].…”

Section: Introductionmentioning

confidence: 99%