title: Stability and Properties of Two-Dimensional Graphene Hydroxide.
abstract: Systematic study of interaction between graphene and hydroxyls is carried out by first-principles calculations. Although single hydroxyl adsorbed on graphene presents magnetic properties, hydroxyls prefer to adsorb on graphene in pairs without magnetic properties. The formation energy of hydroxyl pairs with graphene is coverage-dependent, and the most stable structure is half-covered by hydroxyl pairs along zigzag chains with alternative sp2 and sp3 hybridization between carbon atoms. The bandgap of this structure is 0.97 eV in GW approximation, close to the bandgap of Si, and this structure is stable at room temperature. It is possible to build graphene-based electronic circuits from graphene hydroxide without the need for cutting or etching.
authors: International Center for New-Structured Materials (ICNSM) and Laboratory of New-Structured Materials (LNSM), Department of Materials Science and Engineering, Zhejiang University, Hangzhou 310027, P. R. China.
authors: Q
authors: Q
authors: Zhu
authors: International Center for New-Structured Materials (ICNSM) and Laboratory of New-Structured Materials (LNSM), Department of Materials Science and Engineering, Zhejiang University, Hangzhou 310027, P. R. China.
authors: Y H
authors: YH
authors: Lu
authors: International Center for New-Structured Materials (ICNSM) and Laboratory of New-Structured Materials (LNSM), Department of Materials Science and Engineering, Zhejiang University, Hangzhou 310027, P. R. China.
authors: J Z
authors: JZ
authors: Jiang
keywords: DFT; bandgap; coverage; graphene; hydroxide; hydroxyl; oxide