Well-Ordered In Adatoms at the 
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 Surface Created by Fe Deposition

Wagner, M.; Lackner, Peter; Seiler, Steffen; Gerhold, Stefan; Osiecki, Jacek; Schulte, Karina; Boatner, L. A.; Schmid, Michael; Meyer, Bernd; Diebold, Ulrike

doi:10.1103/physrevlett.117.206101

Cited by 10 publications

(11 citation statements)

References 38 publications

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“…The latter is formed by annealing under ultrahigh vacuum (UHV), 19 or by deposition of Fe. 20 The signature of the ad-atom reconstruction, a hexagonal array of bright spots in STM, was found in our own work using surface preparation procedures similar to those in the LEED experiments. 21 This has prompted reanalysis of the previously published LEED data.…”

Section: Introductionsupporting

confidence: 58%

Identification of Lone-Pair Surface States on Indium Oxide

et al. 2018

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Indium oxide is widely used as a transparent electrode in optoelectronic devices and as a photocatalyst with activity for the reduction of CO 2 . However, very little is known 1 about its surface structure. In this report, directional lone-pair surface states due to filled 5s 2 orbitals have been identified on In 2 O 3 (111) through a combination of hard and soft X-ray photoemission spectroscopy and density functional theory calculations.The lone pairs reside on indium ad-atoms in a formal +1 oxidation state, each of which traps two electrons into a localised hybrid orbital protruding away from the surface and lying just above the valence band maximum in photoemission spectra. The third electron associated with the ad-atoms is delocalised into the conduction band, thus producing the surface electron accumulation layer identified previously on vacuumannealed In 2 O 3 (111) (1×1) surfaces. The surface structure is further supported by low-energy electron diffraction. The 5s 2 lone pairs confer Lewis basicity on the surface In sites, and may have a pronounced impact for the (photo-)catalytic activity of reduced In 2 O 3 .

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Section: Introductionsupporting

confidence: 58%

Identification of Lone-Pair Surface States on Indium Oxide

et al. 2018

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“…A (2 × 2 × 1) Monkhorst–Pack k -point mesh for Brillouin zone integrations was sufficient for obtaining well-converged energies and geometries. For more details on the computational setup, see refs (29) and (30). …”

Section: Methodsmentioning

confidence: 99%

“…Reducing the surface results in single In adatoms; the reduction can either be achieved thermally, by heating in ultrahigh vacuum (UHV), 29 or chemically, by doping with an impurity atom. 30 These adatoms adsorb preferentially at one specific site of the unit cell, forming an ordered array.…”

mentioning

confidence: 99%

Resolving the Structure of a Well-Ordered Hydroxyl Overlayer on In₂O₃(111): Nanomanipulation and Theory

et al. 2017

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Changes in chemical and physical properties resulting from water adsorption play an important role in the characterization and performance of device-relevant materials. Studies of model oxides with well-characterized surfaces can provide detailed information that is vital for a general understanding of water–oxide interactions. In this work, we study single crystals of indium oxide, the prototypical transparent contact material that is heavily used in a wide range of applications and most prominently in optoelectronic technologies. Water adsorbs dissociatively already at temperatures as low as 100 K, as confirmed by scanning tunneling microscopy (STM), photoelectron spectroscopy, and density functional theory. This dissociation takes place on lattice sites of the defect-free surface. While the In2O3(111)-(1 × 1) surface offers four types of surface oxygen atoms (12 atoms per unit cell in total), water dissociation happens exclusively at one of them together with a neighboring pair of 5-fold coordinated In atoms. These O–In groups are symmetrically arranged around the 6-fold coordinated In atoms at the surface. At room temperature, the In2O3(111) surface thus saturates at three dissociated water molecules per unit cell, leading to a well-ordered hydroxylated surface with (1 × 1) symmetry, where the three water OWH groups plus the surface OSH groups are imaged together as one bright triangle in STM. Manipulations with the STM tip by means of voltage pulses preferentially remove the H atom of one surface OSH group per triangle. The change in contrast due to strong local band bending provides insights into the internal structure of these bright triangles. The experimental results are further confirmed by quantitative simulations of the STM image corrugation.

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“…Coming back to intrinsic point defects, recent studies clearly show how reducing conditions affect the surface structure of In 2 O 3 (111). 47,48 (For a recent review on the surfaces of In 2 O 3 and ITO, see the work by Edgell. 23 ) The non-polar In 2 O 3 (111) surface is the thermodynamically most stable facet of this material.…”

Section: Post-transition Metal Oxides: In 2 Omentioning

confidence: 99%

“…Interestingly, the In-adatom surface also forms when the system interacts with a reactive metal. 48 Vapor deposition of small amounts of Fe at room temperature on the stoichiometric In 2 O 3 (111) surface leads to adatoms; in STM these show an identical appearance and height to the adatoms that form by thermal reduction. DFT calculations show a clear preference for Fe to be incorporated into the topmost In 2 O 3 layer, where it replaces an In that then moves as an adatom to the surface.…”

Section: Post-transition Metal Oxides: In 2 Omentioning

confidence: 99%

Surface point defects on bulk oxides: atomically-resolved scanning probe microscopy

et al. 2017

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Metal oxides are abundant in nature and they are some of the most versatile materials for applications ranging from catalysis to novel electronics. The physical and chemical properties of metal oxides are dramatically influenced, and can be judiciously tailored, by defects. Small changes in stoichiometry introduce so-called intrinsic defects, e.g., atomic vacancies and/or interstitials. This review gives an overview of using Scanning Probe Microscopy (SPM), in particular Scanning Tunneling Microscopy (STM), to study the changes in the local geometric and electronic structure related to these intrinsic point defects at the surfaces of metal oxides. Three prototypical systems are discussed: titanium dioxide (TiO), iron oxides (FeO), and, as an example for a post-transition-metal oxide, indium oxide (InO). Each of these three materials prefers a different type of surface point defect: oxygen vacancies, cation vacancies, and cation adatoms, respectively. The different modes of STM imaging and the promising capabilities of non-contact Atomic Force Microscopy (nc-AFM) techniques are discussed, as well as the capability of STM to manipulate single point defects.

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Well-Ordered In Adatoms at the In2O3(111) Surface Created by Fe Deposition

Cited by 10 publications

References 38 publications

Identification of Lone-Pair Surface States on Indium Oxide

Identification of Lone-Pair Surface States on Indium Oxide

Resolving the Structure of a Well-Ordered Hydroxyl Overlayer on In₂O₃(111): Nanomanipulation and Theory

Surface point defects on bulk oxides: atomically-resolved scanning probe microscopy

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Well-Ordered In Adatoms at the In2O3(111) Surface Created by Fe Deposition

Cited by 10 publications

References 38 publications

Identification of Lone-Pair Surface States on Indium Oxide

Identification of Lone-Pair Surface States on Indium Oxide

Resolving the Structure of a Well-Ordered Hydroxyl Overlayer on In2O3(111): Nanomanipulation and Theory

Surface point defects on bulk oxides: atomically-resolved scanning probe microscopy

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Resolving the Structure of a Well-Ordered Hydroxyl Overlayer on In₂O₃(111): Nanomanipulation and Theory