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(Reference retrieved automatically from Web of Science through information on FAPESP grant and its corresponding number as mentioned in the publication by the authors.)

Chemically Tunable Properties of Graphene Covered Simultaneously with Hydroxyl and Epoxy Groups

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Author(s):
Guilhon, I. [1, 2, 3] ; Bechstedt, F. [2, 3] ; Botti, Silvana [2, 3] ; Marques, M. [1] ; Teles, L. K. [1]
Total Authors: 5
Affiliation:
[1] Inst Tecnol Aeronaut, Grp Mat Semicond & Nanotecnol, DCTA, BR-12228900 Sao Jose Dos Campos - Brazil
[2] Friedrich Schiller Univ, Inst Festkorpertheorie & Opt, Max Wien Pl 1, D-07743 Jena - Germany
[3] ETSF, Max Wien Pl 1, D-07743 Jena - Germany
Total Affiliations: 3
Document type: Journal article
Source: Journal of Physical Chemistry C; v. 121, n. 49, p. 27603-27611, DEC 14 2017.
Web of Science Citations: 2
Abstract

We investigate the chemically tunable properties of understoichiometric graphene oxide as a function of the growth temperature and the amount of hydroxyl and epoxy groups adsorbed on graphene. The structural disorder is modeled within a statistical approach based on a cluster expansion. A set of 308 cluster symmetry classes is investigated with ab initio calculations based on density functional theory. A complete scenario of energetics and phase stability is developed, yielding insight into the structure and electronic properties of graphene oxide. Our results show that the tendency to agglomeration of oxygen-containing groups is independent of their relative proportion and indicate the favorable formation of a unique oxygen-rich phase with both groups. Structural and electronic properties are predicted for the whole range of chemical compositions. The optical properties of oxygen-rich phases are also discussed in detail for different growth conditions. (AU)