Structure of monolayer 2H−TaS2 on Au(111)

Caio C. Silva, Daniela Dombrowski, Abdus Samad, Jiaqi Cai, Wouter Jolie, Joshua Hall, Paul T. P. Ryan, Pardeep K. Thakur, David A. Duncan, Tien-Lin Lee, Udo Schwingenschlögl, Carsten Busse

Research output: Contribution to journalArticlepeer-review

Abstract

We determined the structure of epitaxial 2H-TaS2 on Au(111) using the method of x-ray standing waves (XSW), supported by density functional theory (DFT) calculations and scanning tunneling microscopy (STM). The lattice mismatch between substrate and overlayer gives rise to a moiré superstructure, which modulates the structural and electronic properties. For a specific registry (S atoms directly above Au substrate atoms), local covalentlike bonds form, whereas globally weak van der Waals bonding prevails. Still, the TaS2 layer remains rather flat. Significant charge transfer from Au(111) into the conduction band of the two-dimensional material is found.
Original languageEnglish (US)
JournalPhysical Review B
Volume104
Issue number20
DOIs
StatePublished - Nov 9 2021

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