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引用本文格式: Yi Dan,Li Lai-Cai. Investigation on fluorescence properties of Graphene and its doped quantum dots [J]. J. At. Mol. Phys., 2020, 37: 59 (in Chinese) [易丹,李来才. 石墨烯及其掺杂量子点的荧光性能研究 [J]. 原子与分子物理学报, 2020, 37: 59]
 
石墨烯及其掺杂量子点的荧光性能研究
Investigation on fluorescence properties of Graphene and its doped quantum dots
摘要点击 282  全文点击 71  投稿时间:2019-02-19  修订日期:2019-03-20
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DOI编号   
中文关键词   石墨烯量子点  光学性质  密度泛函理论  第一性原理
英文关键词   GQDs  Optical proterty  Density functional theory  First-principles
基金项目   
作者单位E-mail
易丹 电子科技大学成都学院  
李来才 四川师范大学化学与材料学院 liline33@sohu.com 
中文摘要
    采用密度泛函理论(DFT)研究了石墨烯的本征结构以及边缘位置掺B、中间位置掺B、边缘位置掺N、中间位置掺N五种量子点的电子结构和光学性质. 结果表明,石墨烯量子点吸收激发能靠的是基质,杂质原子的掺入会导致禁带变窄,费米能级升高,发射光谱红移,其中给电子体掺杂会导致LUMO能级和HOMO能级升高,受电子体掺杂会导致LUMO能级升高,HOMO能级降低. 中间位置掺杂相对于边缘位置掺杂红移更明显.
英文摘要
    The structures of graphene、B atom was doped in edge position、B atom was doped in middle position、N atom was doped in edge position, and N atom was doped in middle position of graphene were calculated by density functional theory (DFT), the electronic structure and optical properties of five kinds of quantum dots were studied . The results showed that Graphene quantum dots rely on a substrate to absorb the excitation energy, Doped atoms will narrow the forbidden band, increase Fermi energy level and red shift emission spectrum , doping the electron donor atom, the LUMO level and the HOMO level will rise, and doping the electron acceptor atom, it leads result that LUMO energy levels rise, and HOMO energy level decrease . Compared with the edge doping, the red shift is more obvious in the middle position.

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