Al adatom migration from the H-terminated to the bare area on Si(111) surfaces

Enomoto, Nobuyuki; Hoshino, Tyuji; Hata, Masayuki; Tsuda, Minoru

doi:10.1016/s0169-4332(98)00057-9

Cited by 11 publications

(3 citation statements)

References 18 publications

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“…our structure f ) is our lowest energy structure followed by the H 3 adsorbed site (cf. structure g ) as also found previously in the literature. − ,,, The difference between the two structures is found to be 0.82 eV, in agreement with the value of Illas et al of 0.81 eV at CI/DZP level of theory. Other theoretical studies applying band structure calculations, DFT cluster calculations, and MP2 found the difference to be around 0.2−0.3 eV, while, band structure calculations with the Car−Parrinello method calculated the difference at 0.56 eV .…”

Section: Resultssupporting

confidence: 91%

“…There are many experimental and theoretical studies (mostly band structure calculations) on the adsorption of group IIIA, i.e., B, − Al, − Ga, ,,− and In − ,,,,− on Si(111) surface, concerning the geometric and electronic structure, the surface changes associated with metal diffusion on the surface, the growth of group IIIA films on Si(111), and the properties induced by the adsorption of M on the Si(111) surface.…”

Section: Introductionmentioning

confidence: 99%

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Theoretical Study of Adsorption and Diffusion of Group IIIA Metals on Si(111)

2009

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Adsorption of group IIIA elements (M ) B, Al, Ga, and In) on a model Si(111) surface was studied by density functional theory calculations. Eight stable structures were determined for the M adsorbed species. The incorporation of the M atoms on the Si surface is investigated, and the energy barriers for the incorporation are calculated. The binding energy of the lowest calculated minimum of chemisorbed M at Si(111), after correcting for the basis set superposition error, is 6.3 (B, S 5 substitutional site), 3.4 (Al, T 4 adsorption site), 2.9 (Ga, T 4 ), and 2.5 (In, T 4 ) eV. Our results are in good agreement with previous experimental work, where available. The activation energy barrier from the T 4 to the H 3 adsorption site is 1.2 (Al), 1.1 (Ga), and 0.7 eV (In); the activation energy barrier from the lowest energy structure with M connected to the surface at a dangling bond to a precursor of T 4 is 0.5 (B), 1.6 (Al), 1.7 (Ga), and 1.9 eV (In).

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Section: Resultssupporting

confidence: 91%

Section: Introductionmentioning

confidence: 99%

Theoretical Study of Adsorption and Diffusion of Group IIIA Metals on Si(111)

2009

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“…2,[9][10][11] It is commonly argued that the mobility of the adsorbed metal adatoms is enhanced on the H-terminated Si͑111͒ surface compared to that on the clean Si͑111͒ surface. 4,12 Scanning-tunneling microscopy ͑STM͒ studies showed that the mobility of the metal adatoms between the half-unit cells ͑HUC's͒ of Si͑111͒ 7 ϫ 7 is much lower than that inside a HUC. [13][14][15] Recently, another STM study directly determined the Ag adatom barrier for inter-HUC diffusion at 0.93 eV.…”

Section: Introductionmentioning

confidence: 99%

Diffusion of Ag adatom on the H-terminated and clean Si(111) surfaces: A first-principles study

Jeong

2005

Phys. Rev. B

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Using a first-principles calculation method, we investigate the adsorption and diffusion of a Ag adatom on the H-terminated and clean Si͑111͒ surface, which would be useful in understanding the initial stages of metal growth on semiconductor substrates. We perform extensive searches for metastable surface structures induced by the Ag adatom adsorption, and then find its diffusion barriers and pathways on both kinds of the substrates. The calculated barrier for the Ag atom on the H-terminated surface is only 0.14 eV. On the clean surface, the diffusion barriers inside a half-unit cell ͑HUC͒ and between HUC's are calculated at 0.27 and 0.88 eV, respectively. The present results provide a qualitative description of the Ag growth modes on the Si͑111͒ surfaces: the three-dimensional island growth on the H-terminated surface and the formation of the wetting layer on the clean surface. In addition, the calculated barrier of 0.88 eV agrees well with the diffusion barrier measured by recent scanning-tunneling microscopy.

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