Abstract
Inspired by the unique properties of graphene, research efforts have broadened to investigations of various other two-dimensional materials with the aim of exploring their properties for future applications. Our combined experimental and theoretical study confirms the existence of a binary honeycomb structure formed by Ag and Te on Ag(111). Low-energy electron diffraction shows sharp spots which provide evidence of an undistorted AgTe layer. Band structure data obtained by angle-resolved photoelectron spectroscopy are closely reproduced by first-principles calculations, using density functional theory (DFT). This confirms the formation of a honeycomb structure with one Ag and one Te atom in the unit cell. In addition, the theoretical band structure reproduces also the finer details of the experimental bands, such as a split of one of the AgTe bands.
Highlights
Inspired by the unique properties of graphene, research efforts have broadened to investigations of various other two-dimensional materials with the aim of exploring their properties for future applications
Scanning tunneling microscopy (STM) images presented in ref 8 showed a clear honeycomb structure, and the conclusion that the unit cell consisted of one Cu and one Se atom was inferred from a comparison between experimental and calculated band structures
In our Letter, we present data from a AgTe layer characterized by sharp low-energy electron diffraction (LEED) spots which is evidence for a well-ordered surface layer without the distortions reported in the previous studies of the binary honeycomb layers.[7−10] Detailed band structure data obtained by angle-resolved
Summary
Samples were prepared in situ in an ultrahigh vacuum (UHV) system equipped with LEED and ARPES instruments. First-principles density functional theory (DFT) calculations were used to interpret the experimental electronic structure data from ARPES. Atomic structures were modeled by a slab, which was built from nine Ag layers terminated by a Te containing √3 × √3 supercell. About 19 Å of vacuum spacing was used to avoid interaction between neighboring slabs of the periodic structure. The positions of all atoms were fully relaxed using the functional of Perdew, Burke, and Ernzerhof (PBE) and the projector augmented wave (PAW) method including van der Waals (vdW) interaction within the Vienna ab initio simulation package (VASP) code. Band structure calculations were implemented considering spin−orbital coupling. Atomic models referred to in the Letter, theoretical band structures of each model calculated using DFT, and comparisons to the experimental band structure obtained by ARPES (PDF).
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