New two-dimensional zinc oxide nanosheets: Properties, stability, and interconversion

Author(s)

Fabris, Guilherme S. L. ^{[1, 2]} ; Marana, Naiara L. ^[1] ; Laranjeira, Jose A. S. ^[1] ; Longo, Elson ^[3] ; Sambrano, Julio R. ^[1]

Affiliation

^[1] Sao Paulo State Univ, UNESP, Modeling & Mol Simulat Grp, Bauru, SP - Brazil

^[2] Univ Fed Rio Grande do Norte, Mat Sci & Engn Postgrad Program, Natal, RN - Brazil

^[3] Univ Fed Sao Carlos, Chem Inst CDMF, Sao Carlos, SP - Brazil

• Document type: Journal article
• Source: Materials Letters; v. 275, SEP 15 2020.
• Web of Science Citations: 0

Abstract

For the first time, 2D symmetric hydrogenated zinc oxide (H-gZnO) and inorganic graphenylene-like zinc oxide (IGP-ZnO) nanosheets have been proposed computationally. Both nanosheets show be stable, and they retain the semiconducting properties. A van der Waals interaction between the hydrogen atoms on H-gZnO is found. It was theoretically demonstrated that the dehydrogenation of H-gZnO leads to spontaneously convert to the IGP-ZnO. The structural differences between 2D nanosheets can lead to different applications. This theoretical prediction is open to experimentalists and other theoreticians for further studies. (C) 2020 Elsevier B.V. All rights reserved. (AU)

• FAPESP's process: 19/08928-9 - Modeling and simulations of porous inorganic nanotubes functionalization
• Grantee: Julio Ricardo Sambrano
• Support Opportunities: Regular Research Grants
• FAPESP's process: 13/07296-2 - CDMF - Center for the Development of Functional Materials
• Grantee: Elson Longo da Silva
• Support Opportunities: Research Grants - Research, Innovation and Dissemination Centers - RIDC
• FAPESP's process: 19/12430-6 - Computational study of properties of pure and functionalized multiwalled nanotubes
• Grantee: Naiara Letícia Marana
• Support Opportunities: Scholarships abroad - Research Internship - Post-doctor