期刊论文详细信息
Nanomaterials
Effect of Copper Doping on Electronic Structure and Optical Absorption of Cd33Se33 Quantum Dots
Canhui Xu1  Fengai Zhao1  Shuming Peng1  Xiaosong Zhou1  Shuanglin Hu1  Xiaotao Zu2  Haiyan Xiao2 
[1] Institute of Nuclear Physics and Chemistry, China Academy of Engineering Physics, Mianyang 621900, China;School of Physics, University of Electronic Science and Technology of China, Chengdu 610054, China;
关键词: DFT;    CdSe quantum dots;    oxidation state of Cu;    doping;    optical absorption;   
DOI  :  10.3390/nano11102531
来源: DOAJ
【 摘 要 】

The photophysical properties of Cu-doped CdSe quantum dots (QDs) can be affected by the oxidation state of Cu impurity, but disagreement still exists on the Cu oxidation state (+1 or +2) in these QDs, which is debated and poorly understood for many years. In this work, by using density functional theory (DFT)-based calculations with the Heyd–Scuseria–Ernzerhof (HSE) screened hybrid functional, we clearly demonstrate that the incorporation of Cu dopants into the surface of the magic sized Cd33Se33 QD leads to non-magnetic Cu 3d orbitals distribution and Cu+1 oxidation state, while doping Cu atoms in the core region of QDs can lead to both Cu+1 and Cu+2 oxidation states, depending on the local environment of Cu atoms in the QDs. In addition, it is found that the optical absorption of the Cu-doped Cd33Se33 QD in the visible region is mainly affected by Cu concentration, while the absorption in the infrared regime is closely related to the oxidation state of Cu. The present results enable us to use the doping of Cu impurity in CdSe QDs to achieve special photophysical properties for their applications in high-efficiency photovoltaic devices. The methods used here to resolve the electronic and optical properties of Cu-doped CdSe QDs can be extended to other II-VI semiconductor QDs incorporating transition-metal ions with variable valence.

【 授权许可】

Unknown   

  文献评价指标  
  下载次数:0次 浏览次数:0次