期刊
JOURNAL OF PHYSICAL CHEMISTRY C
卷 123, 期 7, 页码 4475-4482出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpcc.8b09894
关键词
-
资金
- National Energy Research Scientific Computing Center (NERSC), a U.S. Department of Energy Office of Science User Facility [DE-AC02-05CH11231]
- National Physical Laboratory Teddington
- Center of Doctoral Training for Theory and Simulation of Materials (CDT for TSM)
- EPSRC [EP/P023118/1] Funding Source: UKRI
Recent interest in functionalized graphene has been motivated by the prospect of creating a two-dimensional semiconductor with a tunable band gap. Various approaches to band gap engineering have been made over the last decade, one of which is chemical functionalization. In this work, a predictive physical model of the self-assembly of halogenated carbene layers on graphene is suggested. Self-assembly of the adsorbed layer is found to be governed by a combination of the curvature of the graphene sheet, local distortions, as introduced by molecular adsorption, and short-range intermolecular repulsion. The thermodynamics of bidental covalent molecular adsorption and the resultant electronic structure are computed using density functional theory. It is predicted that a direct band gap is opened that is tunable by varying coverages and is dependent on the ripple amplitude. This provides a mechanism for the controlled engineering of graphene's electronic structure and thus its use in semiconductor technologies.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据