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

• Published in: Applied surface science Vol. 467-468; pp. 561 - 566
• Main Authors: Kang, Joonhee, Noh, Seung Hyo, Han, Byungchan
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 15.02.2019
• Subjects: Ab-initio molecular dynamics; Arsenene; Density functional theory; Epitaxial growth; Scanning tunneling microscopy; Scanning tunneling microscopy; Density functional theory; Arsenene; Epitaxial growth; Ab-initio molecular dynamics
• ISSN: 0169-4332; 1873-5584
• DOI: 10.1016/j.apsusc.2018.10.211

[Display omitted] •Graphene-like arsenene on Cu substrate was designed based on the DFT calculations.•Thermodynamic and kinetic properties of flat honeycomb arsenene were investigated.•AIMD and STM simulations were used to guide the experimental MBE process. 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.