Atomic and Electronic Structure of SiC Surfaces from ab-initio Calculations

Pollmann, J.; Krüger, Peter; Sabisch, M.

doi:10.1002/1521-3951(199707)202:1<421::aid-pssb421>3.0.co;2-d

Cited by 67 publications

(33 citation statements)

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“…The previously suggested alternatively up-and down-dimer model turns out to be neither a stable nor a metastable structure. The paramount technological potential of SiC for highpower, high-temperature, and high-frequency electronic devices has led to very strong current interest in its bulk and surface properties both in experiment [1] and theory [2]. Among the numerous polytype surfaces, cubic b-SiC͑001͒ has attracted particular attention.…”

Section: Missing-row Asymmetric-dimer Reconstruction Ofmentioning

confidence: 99%

Missing-Row Asymmetric-Dimer Reconstruction ofSiC(001)−c(4×2)

Krüger

Pollmann

1998

Phys. Rev. Lett.

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A new reconstruction model for the cubic SiC͑001͒-c͑4 3 2͒ surface is suggested on the basis of ab initio pseudopotential total energy and grand canonical potential calculations. Our results clearly favor an adatom structure with half a monolayer of Si atoms adsorbed at the Si-terminated surface. The adatoms form a missing-row reconstruction with strong asymmetric dimers whose bond length is 2.3 Å. The model exhibits a semiconducting surface and it is in good accord with recent experimental data. The previously suggested alternatively up-and down-dimer model turns out to be neither a stable nor a metastable structure. [S0031-9007 (98)07081-1] PACS numbers: 68.35.Bs, 73.20.AtThe paramount technological potential of SiC for highpower, high-temperature, and high-frequency electronic devices has led to very strong current interest in its bulk and surface properties both in experiment [1] and theory [2]. Among the numerous polytype surfaces, cubic b-SiC͑001͒ has attracted particular attention. A whole variety of ͑1 3 1͒, ͑2 3 1͒, c͑4 3 2͒, ͑3 3 2͒, and ͑5 3 2͒ reconstructions has been observed in experiment, critically depending on the actual growth and surface preparation conditions (cf. Ref.[1]). Here we address the c͑4 3 2͒ and ͑2 3 1͒ reconstructions. A number of these has been investigated by low-energy electron diffraction (LEED) [3][4][5], Auger electron spectroscopy [3-6], scanning tunneling microscopy (STM) [7-10], and ab initio calculations [11][12][13][14]. There is very good general agreement between experiment [5,7] and theory [11][12][13] concerning the reconstruction of the Cterminated surface which is characterized by very strong symmetric C dimers. For the Si-terminated surface, on the contrary, there is conflicting evidence both from experiment and theory concerning qualitative features, as well as, quantitative details of the reconstruction.Based on the results of their recent STM study, Soukiassian et al. [9] have suggested an alternatively up-and down-dimer (AUDD) model for the SiC͑001͒-c͑4 3 2͒ surface. In this model, both the up and down dimers are assumed to be symmetric. The down dimers are relaxed perpendicular to the surface towards the substrate by about 0.1 Å while the up dimers remain within the ideal surface plane. More recently, the same group [10] has observed a reversible phase transition at 400 ± C between the room-temperature c͑4 3 2͒ and a high-temperature ͑2 3 1͒ reconstruction. The room-temperature c͑4 3 2͒ surface was found to be semiconducting with a gap of about 1.7 eV while the high-temperature ͑2 3 1͒ surface was found to be metallic. The reconstruction of these surfaces has been studied by Douillard et al. [15] employing cluster calculations which, however, do not account for the long-range symmetry of the surface, as usual. These calculations were based on five-dimer clusters. The re-sults seem to support the AUDD model. The ͑2 3 1͒ surface has been investigated by Powers et al. [16] using LEED. These authors arrived at a reconstruction model with rows of buckled Si dimer...

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Section: Missing-row Asymmetric-dimer Reconstruction Ofmentioning

confidence: 99%

Missing-Row Asymmetric-Dimer Reconstruction ofSiC(001)−c(4×2)

Krüger

Pollmann

1998

Phys. Rev. Lett.

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“…2,5 Experimentally it has been found that the surface reconstruction pattern changes from ()ϫ)) to (1ϫ1) and finally to (3ϫ3) as the surface approaches the Si-rich phase. 34,36,37 Theoretical results for the (3ϫ3) reconstruction are not yet available.…”

Section: ␤-Sic"111… Surfacementioning

confidence: 99%

“…In order to demonstrate its device concept related to metalsemiconductor and metal-oxide-semiconductor contacts, a better understanding of the SiC surface property is of crucial importance. [2][3][4][5][6][7][8][9][10][11][12][13][14] Recently a number of groups have reported calculations on the SiC surfaces. Pollmann and co-workers [2][3][4] have studied the surface atomic and electronic structures, Bechstedt and co-workers [5][6][7] have studied the relationship between the surface structure and the physical properties, Graig and Smith 8,9 have studied the chemisorption on the SiC surfaces, Yan et al 10 have reported molecular-dynamics simulations of the SiC surfaces, and Catellani, Galli, and Gygi have investigated reconstruction and thermal stability of the SiC͑100͒ surface using ab initio molecular-dynamics simulations.…”

Section: Introductionmentioning

confidence: 99%

Systematic study of β-SiC surface structures by molecular-dynamics simulations

et al. 1998

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Molecular-dynamics ͑MD͒ simulations have been performed to determine the surface atomic configurations and surface energies for seven typical surfaces of ␤-SiC: ͑100͒, ͑110͒, and ͑111͒ starting from the bulk lattice configuration at the surface. No surface reconstruction is observed for the ␤-SiC͑110͒ and ͑111͒ surfaces. A buckled structure on the nonpolar ͑110͒ surface is obtained with the relaxation perpendicular to the surface. The results for the Si-and C-terminated ␤-SiC͑111͒ surface show that both the surface Si and C atoms relax inward. On the other hand, both the surface relaxation and a (2ϫ1) reconstruction are obtained on the ͑100͒ surface. A detailed comparison with available experiments and other calculations is presented.

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“…There has been increasing interest in silicon carbide (SiC) due to its favorable electronic properties, anomalous charge transfer, and extreme elastic and thermal properties [1][2][3][4][5] . The technological realization of self-aggregating wires 6,7 and quantized homostructures 8 make it one of the most promising materials for nanodevices, microelectronics, sensors, and highpower, high-temperature devices.…”

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confidence: 99%

Trends in bonding configuration at SiC/III–V semiconductor interfaces

Zheng

Wang

Wee

et al. 2001

Applied Physics Letters

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The structural and electronic properties of interfaces between β-SiC and III-V semiconductors are studied by first-principles calculations. Favorable bonding configurations are found to form between Si-V and C-III (model A) for BN, AlN, AlP, AlAs, GaN, GaP, GaAs, InN, InP, InAs and InSb, and Si-III and C-V (model B) for BP, BAs, BSb, AlSb and GaSb. The relationship between formation energy difference and lattice constant difference as well as charge distribution for these two models is found. The origin of bonding configurations can be explained in terms of the ionicity of III-V semiconductors, electrostatic effect, charge distribution and band-structure component.

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Atomic and Electronic Structure of SiC Surfaces from ab-initio Calculations

Cited by 67 publications

References 1 publication

Missing-Row Asymmetric-Dimer Reconstruction ofSiC(001)−c(4×2)

Missing-Row Asymmetric-Dimer Reconstruction ofSiC(001)−c(4×2)

Systematic study of β-SiC surface structures by molecular-dynamics simulations

Trends in bonding configuration at SiC/III–V semiconductor interfaces

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