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论文类型： 期刊论文

第一作者： Zhou, Si

通讯作者： Zhao, JJ (reprint author), Dalian Univ Technol, Minist Educ, Key Lab Mat Modificat Laser Ion & Electron Beams, Dalian 116024, Peoples R China.; Zhao, JJ (reprint author), Beijing Computat Sci Res Ctr, Beijing 100089, Peoples R China.

合写作者： Guo, Yu,Zhao, Jijun

发表时间： 2016-04-21

发表刊物： PHYSICAL CHEMISTRY CHEMICAL PHYSICS

收录刊物： PubMed、SCIE

卷号： 18

期号： 15

页面范围： 10607-10615

ISSN号： 1463-9076

摘要： The thermoelectric properties of two-dimensional (2D) materials are of great interest for both fundamental science and device applications. Graphene oxide (GO), whose physical properties are highly tailorable by chemical and structural modifications, is a potential 2D thermoelectric material. In this report, we pattern nanoroads on GO sheets with epoxide functionalization, and investigate their ballistic thermoelectric transport properties based on density functional theory and the nonequilibrium Green's function method. These graphene oxide nanoroads (GONRDs) are all semiconductors with their band gaps tunable by the road width, edge orientation, and the structure of the GO matrix. These nanostructures show appreciable electrical conductance at certain doping levels and enhanced thermopower of 127-287 mu V K-1, yielding a power factor 4-22 times of the graphene value; meanwhile, the lattice thermal conductance is remarkably reduced to 15-22% of the graphene value; consequently, attaining the figure of merit of 0.05-0.75. Our theoretical results are not only helpful for understanding the thermoelectric properties of graphene and its derivatives, but also would guide the theoretical design and experimental fabrication of graphene-based thermoelectric devices of high performance.