Atomic and electronic structure of an epitaxial 
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 honeycomb monolayer on Au(111)

Wang, Shuqiu; Goniakowski, Jacek; Noguera, Claudine; Castell, Martin R.

doi:10.1103/physrevb.100.125408

Cited by 17 publications

(14 citation statements)

References 43 publications

(59 reference statements)

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“…It consists of a single-layer hexagonal structured (SHS) B 2 O 3 , doped with alkali earth elements (A). Such a honeycomb structure, deposited on Me(111), has been experimentally observed for Ti 2 O 3 /Au(111) 32 , Nb 2 O 3 /Au, 33 FeWO 3 /Au 34 and copper oxide on Au 35 (Fig. 1b).…”

Section: Structuressupporting

confidence: 60%

Two-dimensional oxide quasicrystal approximants with tunable electronic and magnetic properties

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Section: Structuressupporting

confidence: 60%

Two-dimensional oxide quasicrystal approximants with tunable electronic and magnetic properties

et al. 2021

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“…The Ti 2 O 3 structure is one of the family of honeycomb monolayers of M 2 O 3 . [13,14,[19][20][21][22][23] These monolayers have been theoretically modeled as a freestanding film of V…”

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Epitaxially Constrained Grain Boundary Structures in an Oxide Honeycomb Monolayer

Wang

Goniakowski

et al. 2022

Adv Materials Inter

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Grain boundaries (GBs) are ubiquitous in solids. Their description is critical for understanding polycrystalline materials and explaining their mechanical and electrical properties. A GB in a 2D material can be described as a line defect and its atomic structures have been intensively studied in materials such as graphene. These GBs accommodate the relative rotation of two neighboring grains by incorporating periodic units consisting of nonhexagonal rings along the boundary. Zero‐degree GBs, called domain boundaries (DBs), where there is only a lattice offset between two grains without any rotation, are rare in 2D van‐der‐Waals (vdW) bonded materials where the grains can easily move. However, this movement is not possible in 2D materials that have a strong epitaxial relationship with their substrate such as the M2O3 (2 × 2) honeycomb monolayers on noble metal (111) supports. Involving experimental and theoretical investigations, four main DBs are observed here in a monolayer of Ti2O3 supported on Au(111) and their atomic structures are solved. The DB formation energies explain why some DBs are more frequently observed than others. The strong epitaxial constraint from the Au(111) substrate stabilizes some unique Ti2O3 monolayer DB structures that are not observed in vdW‐bonded 2D materials.

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“…Among the most frequently encountered oxide monolayer structures, the M 2 O 3 honeycomb (HC) one, which consists of a fully-coordinated network of twelve member rings with an equal number of oxygen and metal atoms, has been extensively studied experimentally and theoretically, whether freestanding, 3 or Pd(111)-, 4,5 Pt(111)-, 6,7 Au(111)-supported 5, [8][9][10][11][12] as well as sandwiched between Al 2 O 3 films. 13 Aside its occurrence in sesquoxides monolayers, oxide honeycomb films have also been observed in Cu 3 O 2 /Au(111), 14 within the DFT+U approach proposed by Du-147 darev.…”

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Properties of Metal-Supported Oxide Honeycomb Monolayers: M₂O₃ and MM′O₃ on Me(111) (M, M′ = Ti, V, Cr, Fe; Me = Ag, Au, Pt)

Goniakowski¹,

Noguera²

2020

J. Phys. Chem. C

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With the help of a DFT+U approach, we have analyzed the characteristics of a series of pure and mixed 3d transition metal oxide honeycomb monolayers of M 2 O 3 and MM'O 3 stoichiometries (M, M' = Ti, V, Cr and Fe) deposited on a metal substrate (Me = Ag, Au, Pt). We show that the substrate-induced structural polarization, interfacial electron transfer, and oxide-metal interaction strength display general trends which are governed by the offsets between the oxide band structure and the metal Fermi level. They are the strongest for the least electronegative cations (Ti and V) deposited on supports with the largest work functions (Au, Pt), where the depletion of purely 3d Ti and V states provokes an increase of the cation oxidation state. Mixing generally induces electron transfers from the least (Ti and V) to the most (Cr and Fe) electronegative cations. However, the systematic delocalization of the Ti 2 O 3 d valence electrons to the metal substrates limits any significant mixing-induced electronic rearrangements to the V-based compounds only. We show that these electronic effects directly impact the energetics of cationic mixing and are responsible for a dramatic destabilization of the mixed TiFeO 3 monolayers compared to the bulk ilmenite phase, while they stabilize ordered mixed VFeO 3 films which have no bulk equivalent. Our findings give general guidelines on how oxide electronic, magnetic and reactiv-32 ity characteristics can be efficiently engineered 33 by tuning the oxide stoichiometry and the metal 34 substrate, of direct interest for modern tech-35 nologies. 36 1 Introduction 37 Aside from van der Waals two-dimensional 38 (2D) materials such as graphene, silicene, ger-39 manene, hexagonal boron nitride, or transi-40 tion metal dichalcogenides, oxide monolayers 41 (MLs) have recently attracted more and more 42 interest due to their promising applications in 43 the fields of catalysis and corrosion protection 44 and to their relevance in the process of high-45 temperature oxide encapsulation of noble metal 46 catalysts. Their properties are strongly af-47 fected by their reduced size and low dimen-48 sionality, which allows a large flexibility of 49 their stoichiometry, atomic structure and elec-50 tronic characteristics, often leading to com-51 plex compounds which have no bulk equiv-52 alents. 1,2 Moreover, the growing demand of 53 methods for engineering the properties of such 54 two-dimensional objects, fosters an efficient use 55 of cation doping or mixing. Indeed, combining 56 cations of different size, electronegativity and 57 reducibility, may give a lever for modifying the 58 oxide structural, electronic, and chemical reac-59 tivity characteristics. 60 ergies are found to be always positive (favor-754 able to adhesion) and to span a large set of val-755 ues ranging from about 1.1 eV (Cr 2 O 3 /Au and 756 CrFeO 3 /Au) to more than 4.5 eV (Ti 2 O 3 /Pt 757

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Atomic and electronic structure of an epitaxial Nb2O3 honeycomb monolayer on Au(111)

Cited by 17 publications

References 43 publications

Two-dimensional oxide quasicrystal approximants with tunable electronic and magnetic properties

Two-dimensional oxide quasicrystal approximants with tunable electronic and magnetic properties

Epitaxially Constrained Grain Boundary Structures in an Oxide Honeycomb Monolayer

Properties of Metal-Supported Oxide Honeycomb Monolayers: M₂O₃ and MM′O₃ on Me(111) (M, M′ = Ti, V, Cr, Fe; Me = Ag, Au, Pt)

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Atomic and electronic structure of an epitaxial Nb2O3 honeycomb monolayer on Au(111)

Cited by 17 publications

References 43 publications

Two-dimensional oxide quasicrystal approximants with tunable electronic and magnetic properties

Two-dimensional oxide quasicrystal approximants with tunable electronic and magnetic properties

Epitaxially Constrained Grain Boundary Structures in an Oxide Honeycomb Monolayer

Properties of Metal-Supported Oxide Honeycomb Monolayers: M2O3 and MM′O3 on Me(111) (M, M′ = Ti, V, Cr, Fe; Me = Ag, Au, Pt)

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Properties of Metal-Supported Oxide Honeycomb Monolayers: M₂O₃ and MM′O₃ on Me(111) (M, M′ = Ti, V, Cr, Fe; Me = Ag, Au, Pt)