Surface Chemical Reactions During Atomic Layer Deposition of Zinc Oxynitride (ZnON)

• Published in: Electronic materials letters Vol. 20; no. 4; pp. 500 - 507
• Main Authors: Ngoc Van, Tran Thi, Shong, Bonggeun
• Format: Journal Article
• Language: English
• Published: Seoul The Korean Institute of Metals and Materials 01.07.2024; Springer Nature B.V
• Subjects: Ammonia; Atomic layer epitaxy; Bond energy; Characterization and Evaluation of Materials; Characterization and Modeling; Chemical reactions; Chemistry and Materials Science; Condensed Matter Physics; Density functional theory; Materials Science; Nanotechnology; Nanotechnology and Microengineering; Nitrogen; Optical and Electronic Materials; Original Article - Theory; Oxynitrides; P-type semiconductors; Semiconductor materials; Substitution reactions; Substrates; Surface reactions; Thin films; Zinc oxide; Computational chemistry; Surface chemistry; N-doped ZnO; Zinc oxide; ZnO; Zinc nitride; N
• ISSN: 1738-8090; 2093-6788
• DOI: 10.1007/s13391-023-00467-8

Atomic layer deposition (ALD) is a promising technique for fabricating high-quality thin films. For improving the process conditions and material quality of ALD, understanding the surface chemical mechanisms at the molecular level is important as the entire ALD process is based on the reactions of precursors on the substrate surfaces. Zinc oxynitride (ZnON) is gaining significant research interest as a p -type semiconductor material. Although the ALD of ZnON can be performed by dosing H 2 O and NH 3 as oxygen and nitrogen sources, respectively, the elemental ratio of O and N in the deposited film differs considerably from that in the gaseous sources. In this study, the surface reactions of ZnON ALD are analyzed employing density functional theory calculations. All the ALD surface reactions of ZnO and ZnN are facile and expected to occur rapidly. However, the substitution of a surface *NH 2 by H 2 O to form *OH is preferred, whereas the inverse reaction is implausible. We propose that the differences in the reactivity could originate from the higher bond energy of Zn–O than that of Zn–N. Graphical Abstract