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

Joonhee Kang, Seung Hyo Noh, Byungchan Han

Research output: Contribution to journalArticlepeer-review

10 Citations (Scopus)


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
Publication statusPublished - 2019 Feb 15

Bibliographical note

Funding Information:
This research was supported by the Global Frontier Program through the Global Frontier Hybrid Interface Materials (GFHIM) of the National Research Foundation of Korea (NRF) funded by the Ministry of Science and ICT ( 2013M3A6B1078882 ). This work is also supported by the Ministry of Trade, Industry & Energy ( MOTIE , Korea) under Industrial Technology Innovation Program No. 10062511 , “Design and modeling of gas diffusion layer and bipolar plate integrated porous electrode structure for high power in hydrogen fuel cell vehicle”.

Publisher Copyright:
© 2018 Elsevier B.V.

All Science Journal Classification (ASJC) codes

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


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