Effect of Copper Doping on Electronic Structure and Optical Absorption of Cd<sub>33</sub>Se<sub>33</sub> Quantum Dots
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 th...
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MDPI AG
2021-09-01
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| Series: | Nanomaterials |
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| Online Access: | https://www.mdpi.com/2079-4991/11/10/2531 |
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| author | Fengai Zhao Shuanglin Hu Canhui Xu Haiyan Xiao Xiaosong Zhou Xiaotao Zu Shuming Peng |
| author_facet | Fengai Zhao Shuanglin Hu Canhui Xu Haiyan Xiao Xiaosong Zhou Xiaotao Zu Shuming Peng |
| author_sort | Fengai Zhao |
| collection | DOAJ |
| description | 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 Cd<sub>33</sub>Se<sub>33</sub> QD leads to non-magnetic Cu 3d orbitals distribution and Cu<sup>+1</sup> oxidation state, while doping Cu atoms in the core region of QDs can lead to both Cu<sup>+1</sup> and Cu<sup>+2</sup> 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 Cd<sub>33</sub>Se<sub>33</sub> 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. |
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| language | English |
| last_indexed | 2024-03-10T06:20:25Z |
| publishDate | 2021-09-01 |
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| series | Nanomaterials |
| spelling | doaj.art-bcea78eed9e5480e8f03679893f09b772023-11-22T19:22:44ZengMDPI AGNanomaterials2079-49912021-09-011110253110.3390/nano11102531Effect of Copper Doping on Electronic Structure and Optical Absorption of Cd<sub>33</sub>Se<sub>33</sub> Quantum DotsFengai Zhao0Shuanglin Hu1Canhui Xu2Haiyan Xiao3Xiaosong Zhou4Xiaotao Zu5Shuming Peng6Institute of Nuclear Physics and Chemistry, China Academy of Engineering Physics, Mianyang 621900, ChinaInstitute of Nuclear Physics and Chemistry, China Academy of Engineering Physics, Mianyang 621900, ChinaInstitute of Nuclear Physics and Chemistry, China Academy of Engineering Physics, Mianyang 621900, ChinaSchool of Physics, University of Electronic Science and Technology of China, Chengdu 610054, ChinaInstitute of Nuclear Physics and Chemistry, China Academy of Engineering Physics, Mianyang 621900, ChinaSchool of Physics, University of Electronic Science and Technology of China, Chengdu 610054, ChinaInstitute of Nuclear Physics and Chemistry, China Academy of Engineering Physics, Mianyang 621900, ChinaThe 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 Cd<sub>33</sub>Se<sub>33</sub> QD leads to non-magnetic Cu 3d orbitals distribution and Cu<sup>+1</sup> oxidation state, while doping Cu atoms in the core region of QDs can lead to both Cu<sup>+1</sup> and Cu<sup>+2</sup> 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 Cd<sub>33</sub>Se<sub>33</sub> 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.https://www.mdpi.com/2079-4991/11/10/2531DFTCdSe quantum dotsoxidation state of Cudopingoptical absorption |
| spellingShingle | Fengai Zhao Shuanglin Hu Canhui Xu Haiyan Xiao Xiaosong Zhou Xiaotao Zu Shuming Peng Effect of Copper Doping on Electronic Structure and Optical Absorption of Cd<sub>33</sub>Se<sub>33</sub> Quantum Dots Nanomaterials DFT CdSe quantum dots oxidation state of Cu doping optical absorption |
| title | Effect of Copper Doping on Electronic Structure and Optical Absorption of Cd<sub>33</sub>Se<sub>33</sub> Quantum Dots |
| title_full | Effect of Copper Doping on Electronic Structure and Optical Absorption of Cd<sub>33</sub>Se<sub>33</sub> Quantum Dots |
| title_fullStr | Effect of Copper Doping on Electronic Structure and Optical Absorption of Cd<sub>33</sub>Se<sub>33</sub> Quantum Dots |
| title_full_unstemmed | Effect of Copper Doping on Electronic Structure and Optical Absorption of Cd<sub>33</sub>Se<sub>33</sub> Quantum Dots |
| title_short | Effect of Copper Doping on Electronic Structure and Optical Absorption of Cd<sub>33</sub>Se<sub>33</sub> Quantum Dots |
| title_sort | effect of copper doping on electronic structure and optical absorption of cd sub 33 sub se sub 33 sub quantum dots |
| topic | DFT CdSe quantum dots oxidation state of Cu doping optical absorption |
| url | https://www.mdpi.com/2079-4991/11/10/2531 |
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