B and Au doped ZnO and ZnO/Cu(111) bilayer films: A DFT investigation. Issue 3 (19th June 2022)

• Record Type: Journal Article
• Authors: Thang, Ho Viet; Tram, Do Vu Thuy; Thong, Pham Le Minh; Quang, Duong Tuan; Nam, Pham Cam
• Is Part Of: Vietnam journal of chemistry. Volume 60:Issue 3(2022)
• Page Start: 323
• Page End: 332
• Publication Date: 2022-06-19
• Subjects: B doping -- Au doping -- ZnO thin film -- ZnO/Cu(111) -- density functional theory (DFT) -- CO adsorption; Chemistry -- Periodicals; 540
• DOI: 10.1002/vjch.202100125
• Languages: English
• ISSNs: 0866-7144

Abstract

Abstracts: The structural and electronic properties of B and Au doped graphite‐like ZnO and ZnO/Cu(111) bilayer films have been investigated by using the DFT + U scheme including dispersion correction and compared to that of undoped materials. The differences in electronic properties of the B and Au doped ZnO and ZnO/Cu(111) films compared to undoped materials were probed by CO adsorption. The same oxidation state of B (+3) was observed for B doped ZnO and ZnO/Cu(111) bilayer films. However, an excess electron associated with B doping is delocalized over the conduction band of ZnO, while it transfers to underlying Cu support of ZnO/Cu(111). This is evidenced by a much large redshift of CO frequency on B doped ZnO versus the small redshift of CO frequency on B doped ZnO/Cu(111). At variance, the oxidation state of Au dopant was reduced from +2 (5 d 9 ) for Au doped ZnO to +1 (5 d 10 ) for Au doped ZnO/Cu(111) films. This is due to the charge transfer from Cu support to doped Au which results in the stronger binding of CO on Au doped ZnO/Cu(111) compared to ZnO bilayer films. However, a slight difference in CO frequency was found for CO bound to Au doped ZnO and ZnO/Cu(111).