Atomic and molecular functionalisation of technological materials: an introduction to nanoscale processes on semiconductor surfaces

Schofield, Steven R.; Teplyakov, Andrew V.; Rahman, Talat S.

doi:10.1088/1361-648x/ac5a24

J. Phys.: Condens. Matter

2022

DOI: 10.1088/1361-648x/ac5a24

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Atomic and molecular functionalisation of technological materials: an introduction to nanoscale processes on semiconductor surfaces

Steven R. Schofield

Andrew V. Teplyakov

Talat S. Rahman

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2024

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Cited by 2 publications

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Initial Growth of the Pentacene Monolayer on a Si(001)-2 × 1 Substrate: A Lattice Model View

Uliankina,

Gorbunov,

Akimenko

et al. 2024

J. Phys. Chem. C

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In this work, we investigate the initial growth of the pentacene monolayer on the reconstructed Si(001)-2 × 1 surface with a detailed lattice gas model. We employ a combination of electron density functional theory (DFT) and tensor renormalization group (TRG) methods to reveal the equilibrium structures of the monolayer and driving forces of its self-assembly. The planar adsorption complexes are found to be predominant in the pentacene monolayer on the reconstructed Si(001)-2 × 1 in a wide range of pressure and surface coverages. We found two equilibrium structures of the monolayer differing in the surface coverage. Both structures of the monolayer consist of a mixture of adsorption complexes in which pentacene molecules are oriented either along or perpendicular to the rows of Si�Si dimers. The low coverage structure is the network with two-dimensional rectangular pores. As the pressure increases, this structure transforms into a dense phase by filling the pores of the network with extra pentacene molecules. Our TRG calculations demonstrate that self-assembly of the pentacene adsorption monolayer on the Si(001)-2 × 1 surface is driven by the subtle interplay between relative stability of different adsorption complexes and intermolecular interactions.

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Initial Growth of the Pentacene Monolayer on a Si(001)-2 × 1 Substrate: A Lattice Model View

Uliankina,

Gorbunov,

Akimenko

et al. 2024

J. Phys. Chem. C

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show abstract

Equilibrium structure of 1,4-cyclohexadiene monolayer on Si(001)-(2 × 1)

Gorbunov,

Uliankina,

Akimenko

et al. 2024

Phys. Rev. B

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Atomic and molecular functionalisation of technological materials: an introduction to nanoscale processes on semiconductor surfaces

Cited by 2 publications

References 21 publications

Initial Growth of the Pentacene Monolayer on a Si(001)-2 × 1 Substrate: A Lattice Model View

Initial Growth of the Pentacene Monolayer on a Si(001)-2 × 1 Substrate: A Lattice Model View

Equilibrium structure of 1,4-cyclohexadiene monolayer on Si(001)-(2 × 1)

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