物理学报Issue(6)：137-142,6.DOI:10.7498/aps.62.063601
氢修饰石墨烯纳米带压电性质的第一性原理研究
First-principles study on the piezoelectric properties of hydrogen modified graphene nanoribbons
摘要
Abstract
This paper focuses on the piezoelectric properties of zigzag graphene nanoribbons with hydrogen selective modifications by first-principles calculations. The structures of hydrogen modified graphene nanoribbons are optimized and the calculated hydrogen binding energies indicate that these structures are very stable. Owing to the hydrogen atom selective adsorption, the adjacent carbon atoms have different charge states and breaking inversion symmetries of nonpiezoelectric graphene. So, the positive charge centers and the negative charge centers of the hexatomic carbon ring in these structures separate from each other under uniaxial tensile strain, inducing the macroscopical electric polarization. Furthermore, the gradient of strain induced dipole moment density is related to ribbon width, i.e., the wider the ribbon, the better the piezoelectric property is. Besides, the dipole moment density of hydrogen selective modified graphene nanoribbons without strain could be controlled by changing the edge modification configuration of hydrogen atoms effectually.关键词
石墨烯纳米带/第一性原理/修饰改性/压电性质Key words
graphene nanoribbons/first-principles calculation/piezoelectric properties/modification引用本文复制引用
刘源,姚洁,陈驰,缪灵†,江建军..氢修饰石墨烯纳米带压电性质的第一性原理研究[J].物理学报,2013,(6):137-142,6.基金项目
国家自然科学基金(批准号:61078060)、浙江省自然科学基金(批准号:Y1091139)、宁波市科技创新团队项目(批准号:2009B21007)和宁波大学王宽诚幸福基金资助的课题 （批准号:61078060）
