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

Autor(es)

Guilhon, I. ^{[1, 2, 3]} ; Bechstedt, F. ^{[2, 3]} ; Botti, Silvana ^{[2, 3]} ; Marques, M. ^[1] ; Teles, L. K. ^[1]

Afiliação do(s) autor(es)

^[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

• Tipo de documento: Artigo Científico
• Fonte: Journal of Physical Chemistry C; v. 121, n. 49, p. 27603-27611, DEC 14 2017.
• Citações Web of Science: 2

Resumo

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)

• Processo FAPESP: 12/50738-3 - Estudo de pontos quânticos através de cálculos de primeiros princípios
• Beneficiário: Ronaldo Rodrigues Pelá
• Linha de fomento: Auxílio à Pesquisa - Regular