Band Structures of Metal-Oxide Capped Graphene： A First Principles Study  

作　　者：刘晗 孙清清 陈琳 徐岩 丁士进 张卫 张世理 

机构地区：[1]State Key Laboratory of ASIC and System, Department of Microelectronics, Fudan University, Shanghai 200433

出　　处：《Chinese Physics Letters》2010年第7期225-228,共4页中国物理快报（英文版）

基　　金：Supported by the National Natural Science Foundation of China （60776017）, the State Key Projects （2009ZX02039-003, 2009ZX02022-002, 2009ZX02035-005）, and the Fund of State Key Laboratory of ASIC and System （09MS004）. We acknowledge Professor Xingao Gong for help in the calculation.

摘　　要：We perform a first-principles calculation based on density functional theory to investigate the interface between single layer graphene and metal oxides. Our study reveals that the monolayer graphene becomes semiconducting by single crystal SiO2 and Al2O3 contact, with energy gaps to - 0.9 and - 1.8 eV, respectively. We find the gap originates from the breakage of π bond integrity, whose extent is related to the interface atom configuration. We believe that our results highlight a promising direction for the feasibility to apply large scale graphene layers as building blocks in future electronics devices.We perform a first-principles calculation based on density functional theory to investigate the interface between single layer graphene and metal oxides. Our study reveals that the monolayer graphene becomes semiconducting by single crystal SiO2 and Al2O3 contact, with energy gaps to - 0.9 and - 1.8 eV, respectively. We find the gap originates from the breakage of π bond integrity, whose extent is related to the interface atom configuration. We believe that our results highlight a promising direction for the feasibility to apply large scale graphene layers as building blocks in future electronics devices.

分 类 号：TM862[电气工程—高电压与绝缘技术] TQ564[化学工程—炸药化工]