AVS 64th International Symposium & Exhibition
    Surface Science Division Monday Sessions
       Session SS+AS+MI-MoM

Paper SS+AS+MI-MoM4
Understanding of Single-layer ZnS Supported on Au(111)

Monday, October 30, 2017, 9:20 am, Room 25

Session: Organic/Inorganic Surfaces and Interfaces
Presenter: Xingyi Deng, National Energy Technology Laboratory
Authors: X. Deng, National Energy Technology Laboratory
D.C. Sorescu, National Energy Technology Laboratory
J. Lee, National Energy Technology Laboratory
Correspondent: Click to Email
We investigate the structure and energetics of ZnS single-layer supported on Au(111) using a combination of experimental and theoretical approaches. Single-layer of ZnS, consisting of one atomic layer of ZnS(111) plane, has been grown on Au(111) via sulfurization of metallic Zn in H2S at T = 550 K. ZnS single-layer on Au(111) forms a ZnS-(3 × 3)/Au(111)-(4 × 4) coincidence structure based on the LEED measurement. High resolution STM images reveal hexagonal unit cells of 6.7 × 6.7 Å2 and 11.6 × 11.6 Å2, corresponding to √3 and 3 times the unit cell of the ideal zincblende ZnS-(1 × 1), respectively, depending on the tunneling conditions. A significantly reconstructed non-planar structure of ZnS single-layer is suggested based on density functional theory (DFT) calculations. Specifically, 2/3 of the S anions are found to be located nearly in the plane of the Zn cations and the rest 1/3 of the S anions protruding above the Zn plane. These results are discussed and compared with other related systems, such as ultrathin ZnO supported on Au(111), in order to advance our understanding of materials in the ultrathin regime.