Structure determination of the<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mo>(</mml:mo><mml:mrow><mml:msqrt><mml:mrow><mml:mn>3</mml:mn></mml:mrow></mml:msqrt></mml:mrow><mml:mrow><mml:mrow><mml:mrow /></mml:mrow></mml:mrow><mml:mo>×</mml:mo><mml:mrow><mml:msqrt><mml:mrow><mml:mn>3</mml:mn></mml:mrow></mml:msqrt></mml:mrow><mml:mrow><mml:mrow><mml:mrow /></mml:mrow></mml:mrow><mml:mo>)</mml:mo><mml:mi>R</mml:mi><mml:mn>30</mml:mn><mml:mn /><mml:mi>°</mml:mi></mml:math>bor

Baumgärtel, Peter; Paggel, J. J.; Hasselblatt, Markus; Horn, Karsten; Fernandez, Vincent; Schaff, Oliver; Weaver, J. H.; Bradshaw, Alexander M.; Woodruff, David P.; Rotenberg, Eli; Denlinger, Jonathan D.

doi:10.1103/physrevb.59.13014

Cited by 31 publications

(22 citation statements)

References 44 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…This latter atom is predicted to be at a distance of 1.98 Å, in excellent agreement with the recent experimental value of 1.98Ϯ0.04 Å. 25 The distance between the Si(T 4 ) adatom and the B(S 5 ) atom is 2.18 Å. The position of the third-layer silicon atom is seen to be almost unaffected by the presence of the chemisorbed B(S 5 ) atom.…”

Section: B Geometrysupporting

confidence: 86%

Electronic structure of theSi(111)3×3R30°−Bsurface

2002

View full text Add to dashboard Cite

The plane-wave pseudopotential density functional theory ͑DFT͒ package FHI98MD has been used to optimize the geometry of the Si(111)ͱ3ϫͱ3R30°-B(S 5 ) configuration. The resultant geometry has been found to be in excellent agreement with recent experimental results. By calculating the band structure for the B(S 5 ) configuration and carefully analyzing the nature of the wave functions in the vicinity of the Fermi energy, we have been able to identify the surface states along the various symmetry directions of the surface Brillouin zone ͑SBZ͒. The overall dispersion of both the occupied and unoccupied surface state bands is found to be in excellent agreement with the angle-resolved photoemission data. The theoretical calculations also predict the occurrence of two occupied surface state bands at the ⌫ and M points of the SBZ. The splitting of these bands is predicted to be 0.27 eV and 0.35 eV, respectively, in good agreement with experiment.

show abstract

Section: B Geometrysupporting

confidence: 86%

Electronic structure of theSi(111)3×3R30°−Bsurface

2002

View full text Add to dashboard Cite

show abstract

“…Therefore, a halffilled DB-based surface state appears inside the gap giving a metallic character to this originally semi-conducting surface [1,2]. In boron-enriched (p-doped) silicon materials, the segregation of B dopants at surface leads to a √ 3 × √ 3R30 surface reconstruction associated with a surface metal-insulator transition in agreement with band structure calculations [3,4]. Doping this interface with alkali atoms (electron donors) leads to completely different physical properties [5,6].…”

Section: Introductionsupporting

confidence: 54%

“…A boron enriched surface has been obtained following the procedure described in the section devoted to the experimental details. Previous photodiffraction measurements [3] and ab initio calculations [4] have clearly established the occupation of the pentavalent S 5 sub-surface site by boron atoms leading to the well known √ 3 × √ 3 surface reconstruction, the surface hexagonal unit cell being 30 degrees turned compare to the initial (1 × 1) unit cell. The presence of the surface reconstruction has been monitored by STM at 80 K and LEED in the 80-300 K range as presented in Fig.…”

Section: Resultsmentioning

confidence: 94%

Novel Bi-Polaronic Ground State in K/Si(111):B

Cárdenas¹,

Fagot‐Revurat²,

Moreau³

et al. 2009

e-J. Surf. Sci. Nanotechnol.

View full text Add to dashboard Cite

We report here on low energy electron diffraction (LEED), Auger spectroscopy, scanning tunneling microscopy (STM) and angle-resolved photoemission (ARPES) studies of ultrathin films of K/Si(111)-√ 3 × √ 3R30:B. A potassium-induced surface state is evidenced being maximum at the saturation coverage. ARPES data clearly evidence the folding of the K-induced surface band near the expected kF attesting of a large Mott gap ∆ = 500 meV and a very narrow measured bandwidth W = 140 meV. This clearly signs the strongly correlated nature of this material. Nevertheless, by decreasing the temperature, a novel insulator to insulator surface phase transition is observed characterized by a doubling of the unit cell together with a stabilization of the surface band. In addition, the linear temperature dependence of the ARPES linewidth suggests these materials are characterized by a strong electron-phonon coupling. Therefore, such a phase transition can be explained if the electron-phonon coupling is large enough to compensate the strong on-site repulsion defining a bi-polaronic insulating ground state instead of a Mott-Hubbard one.

show abstract

“…On the other hand, 1=4 of the Si adatoms remains undisplaced since they are situated far away from the K adatoms (d K-Si ¼ 5:11 # A). In this later case, the Si adatom-B bond length of 2.16 Å corresponds to what has been measured and calculated for the Si:B substrate [26,27]. As a consequence, an alternation of short (2.16 Å ) and long (2.93 Å ) Si adatom-B bonds or equivalently of elongated and undistorted Si tetrahedra is observed on the hexagonal lattice leading to the expected 2 ffiffiffi 3 p surface reconstruction.…”

supporting

confidence: 75%

“…1(a) for K=Si:B films, their respective area approaching the ratio 1=3. A unique boron site (noticed S 5 ) characterizing the ffiffiffi 3 p reconstruction of the Si:B substrate is expected [26,27]. A global shift of 0.52 eV of the B 1s spectra toward higher binding energy upon K deposition has been also observed for both Si 2p core levels and valence band spectra and has been interpreted as a band bending effect due to the formation of the alkali-metal/Si:B interface [25].…”

mentioning

confidence: 92%

Giant Alkali-Metal-Induced Lattice Relaxation as the Driving Force of the Insulating Phase of Alkali-Metal/Si(111):B

et al. 2011

View full text Add to dashboard Cite

Ab initio density-functional theory calculations, photoemission spectroscopy (PES), scanning tunneling microscopy, and spectroscopy (STM, STS) have been used to solve the 2 ffiffiffi 3 p Â 2 ffiffiffi 3 p R30 surface reconstruction observed previously by LEED on 0.5 ML K=Si:B. A large K-induced vertical lattice relaxation occurring only for 3=4 of Si adatoms is shown to quantitatively explain both the chemical shift of 1.14 eV and the ratio 1=3 measured on the two distinct B 1s core levels. A gap is observed between valence and conduction surface bands by ARPES and STS which is shown to have mainly a Si-B character. Finally, the calculated STM images agree with our experimental results. This work solves the controversy about the origin of the insulating ground state of alkali-metal=Sið111Þ:B semiconducting interfaces which were believed previously to be related to many-body effects.

show abstract

Structure determination of the(3×3)R30°bor

Cited by 31 publications

References 44 publications

Electronic structure of theSi(111)3×3R30°−Bsurface

Electronic structure of theSi(111)3×3R30°−Bsurface

Novel Bi-Polaronic Ground State in K/Si(111):B

Giant Alkali-Metal-Induced Lattice Relaxation as the Driving Force of the Insulating Phase of Alkali-Metal/Si(111):B

Contact Info

Product

Resources

About