Characterizing the geometric and electronic structure of defects in the "29" copper surface oxide

Andrew J Therrien; Alyssa J R Hensley; Renqin Zhang; Alex Pronschinske; Matthew D Marcinkowski; Jean-Sabin McEwen; E Charles H Sykes

doi:10.1063/1.4996729

Characterizing the geometric and electronic structure of defects in the "29" copper surface oxide

J Chem Phys. 2017 Dec 14;147(22):224706. doi: 10.1063/1.4996729.

Authors

Andrew J Therrien¹, Alyssa J R Hensley², Renqin Zhang², Alex Pronschinske¹, Matthew D Marcinkowski¹, Jean-Sabin McEwen², E Charles H Sykes¹

Affiliations

¹ Department of Chemistry, Tufts University, Medford, Massachusetts 02155, USA.
² The Gene and Linda Voiland School of Chemical Engineering and Bioengineering, Washington State University, Pullman, Washington 99164, USA.

PMID: 29246067
DOI: 10.1063/1.4996729

Abstract

The geometric and electronic structural characterization of thin film metal oxides is of fundamental importance to many fields such as catalysis, photovoltaics, and electrochemistry. Surface defects are also well known to impact a material's performance in any such applications. Here, we focus on the "29" oxide Cu₂O/Cu(111) surface and we observe two common structural defects which we characterize using scanning tunneling microscopy/spectroscopy and density functional theory. The defects are proposed to be O vacancies and Cu adatoms, which both show unique topographic and spectroscopic signatures. The spatially resolved electronic and charge state effects of the defects are investigated, and implications for their reactivity are given.