Electronic Structure Tuning and Interface Charge Transfer in Hybrid Graphene/Titania and Adatom/Graphene/Titania:First Principles Calculations

摘要：

　　Firstly, density functional calculation was employed to evaluate the electronic structure of graphene/TiO2(100) composite.The results demonstrated that lattice mismatch between graphene and the titania surface brought about apparent modification to the crystal structure and electronic structure of graphene.Additionally, graphene adsorbed with several different adatoms were combined with the titania surface.The effects of the adatoms on the electronic structure and electron transition characteristic of the complex of adatorn/graphene/TiO2(100) were evaluated.The results indicated that the adatoms of B and Al shifted the DOS minimum of graphene to the lower energy side of the Fermi level while N, S, F, Pt and Au caused the opposite effect.The adatoms of Pd, Cr and Mn exhibited no obvious effect on the electron transition characteristic of the composite but effectively introduced midgap states.The results demonstrated that adatom/graphene/titania hybrid composite would exhibit excellent potential for photocatalytic application.

关键词： Titania Photocatalyst Graphene First principles calculations Density functional theory

作者: Zhi-ya Zhang Dong-chul Sung Sukl-yun Hong

作者单位: Department of Materials Science, School of Physical Science and Technology, Lanzhou University, Lanz Graphene Research Institute, Sejong University, Seoul, 143-747, Korea

会议类型: 国际会议

会议名称: The Eighth China National Conference on Functional Materials and Applications(第八届中国功能材料及其应用学术会议)

会议地点: 哈尔滨

会议语种:英文

页码: 471-478

在线出版日期: 2013-08-23（万方平台首次上网日期，不代表论文的发表时间）