First-principles computational design of unknown flat arsenene epitaxially grown on copper substrate

Joonhee Kang, Seung Hyo Noh, Byungchan Han

Research output: Contribution to journalArticle

4 Citations (Scopus)

Abstract

Two-dimensional materials play essential roles in utilizing surface reactions, such as catalysts, adsorption and separation of chemicals. Especially, group-V mono-elemental materials are highlighted for transistors, optoelectronic devices, and mechanical sensors. Here, we identify unknown honeycomb-type arsenene epitaxially grown on copper substrate using first-principles density functional theory calculations. Key materials properties of lattice mismatch, thermodynamic stability, and surface transport properties are evaluated to verify the feasibility of the structural formation. Furthermore, ab-initio molecular dynamic simulations and scanning tunneling microscopy simulations clearly describe the mechanism of the initial nucleation and growth process. Electronic structure-level calculations characterize a strong covalency between each As atom pair. Our approach combining electronic structure calculations and thermodynamic/kinetic property predictions can be useful for quick screening and plausible design of new low-dimensional materials, which can efficiently functionalize emerging surface systems.

Original languageEnglish
Pages (from-to)561-566
Number of pages6
JournalApplied Surface Science
Volume467-468
DOIs
Publication statusPublished - 2019 Feb 15

Fingerprint

Copper
Electronic structure
Substrates
Lattice mismatch
Surface reactions
Scanning tunneling microscopy
Optoelectronic devices
Transport properties
Density functional theory
Molecular dynamics
Materials properties
Screening
Transistors
Thermodynamic stability
Nucleation
Thermodynamics
Adsorption
Atoms
Catalysts
Kinetics

All Science Journal Classification (ASJC) codes

  • Chemistry(all)
  • Condensed Matter Physics
  • Physics and Astronomy(all)
  • Surfaces and Interfaces
  • Surfaces, Coatings and Films

Cite this

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abstract = "Two-dimensional materials play essential roles in utilizing surface reactions, such as catalysts, adsorption and separation of chemicals. Especially, group-V mono-elemental materials are highlighted for transistors, optoelectronic devices, and mechanical sensors. Here, we identify unknown honeycomb-type arsenene epitaxially grown on copper substrate using first-principles density functional theory calculations. Key materials properties of lattice mismatch, thermodynamic stability, and surface transport properties are evaluated to verify the feasibility of the structural formation. Furthermore, ab-initio molecular dynamic simulations and scanning tunneling microscopy simulations clearly describe the mechanism of the initial nucleation and growth process. Electronic structure-level calculations characterize a strong covalency between each As atom pair. Our approach combining electronic structure calculations and thermodynamic/kinetic property predictions can be useful for quick screening and plausible design of new low-dimensional materials, which can efficiently functionalize emerging surface systems.",
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First-principles computational design of unknown flat arsenene epitaxially grown on copper substrate. / Kang, Joonhee; Noh, Seung Hyo; Han, Byungchan.

In: Applied Surface Science, Vol. 467-468, 15.02.2019, p. 561-566.

Research output: Contribution to journalArticle

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