摘要
采用基于密度泛函理论(DFT)的平面波超软赝势法,研究了石墨烯量子点的本征结构、边缘位置掺B、中间位置掺B、边缘位置掺N、中间位置掺N五种结构的电子结构和光学性质.结果表明,石墨烯量子点的激发能吸收主体是基质,杂质原子的掺入会导致禁带宽度变窄,费米能级升高,发射光谱红移,其中给电子体杂质会导致LUMO能级和HOMO能级升高,受电子体杂质会导致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.
Using the ultrapseudopotential method of plane wave based on density functional theory(DFT),the electronic structures and optical properties of pure structure、B was doped in edge position、B was doped in middle position、N was doped in edge position,and N was doped in middle position of GQDs were calculated.It shows that the host of GQDs absorpt the excitation energy.A narrower band gap、higher Fermi energy and red-shifting of absorption are observed when GQDs was doped,and the donor leads to an increase in the LUMO and HOMO level,the acceptor leads to an increase in the LUMO and a decrease in the HOMO level.The red-shifting is more obviously when impurities were doped in the middle position.
作者
易丹
李来才
YI Dan;LI Lai-Cai(Department of microelectronics technology,Chengdu College of University of Electronic Science and Technology of China,Chengdu 611731,China;College of Chemistry and Material Science,Sichuan Normal University,Chengdu 610066,China)
出处
《原子与分子物理学报》
CAS
北大核心
2020年第1期59-62,共4页
Journal of Atomic and Molecular Physics
基金
四川省教育厅一般项目(18ZB0253)。
作者简介
易丹(1985-),女,硕士,主要从事应用量子物理研究,E-mail:297374549@qq.com。
