| ATOMIC AND MOLECULAR PHYSICS |
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Lithium/Silver-Doped Cu$_{2}$ZnSnS$_{4}$ with Tunable Band Gaps and Phase Structures: a First-Principles Study |
| Jun Zhang1, Jun Liao1, Le-Xi Shao1, Shu-Wen Xue1**, Zhi-Guo Wang2** |
1School of Physical Science and Technology, Lingnan Normal University, Zhanjiang 524048
2School of Electronics Science and Engineering, Center for Public Security Technology, University of Electronic Science and Technology of China, Chengdu 610054
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| Cite this article: |
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Jun Zhang, Jun Liao, Le-Xi Shao et al 2018 Chin. Phys. Lett. 35 083101 |
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Abstract Doping is an effective approach for improving the photovoltaic performance of Cu$_{2}$ZnSnS$_{4}$ (CZTS). The doping by substitution of Cu atoms in CZTS with Li and Ag atoms is investigated using density functional theory. The results show that the band gaps of Li$_{2x}$Cu$_{2(1-x)}$ZnSnS$_{4}$ and Ag$_{2x}$Cu$_{2(1-x)}$ZnSnS$_{4}$ can be tuned in the ranges of 1.30–3.43 and 1.30–1.63 eV, respectively. The calculation also reveals a phase transition from kesterite to wurtzite-kesterite for Li$_{2x}$Cu$_{2(1-x)}$ZnSnS$_{4}$ as $x$ is larger than 0.9. The tunable band gaps of Li$_{2x}$Cu$_{2(1-x)}$ZnSnS$_{4}$ and Ag$_{2x}$Cu$_{2(1-x)}$ZnSnS$_{4}$ make them beneficial for achieving band-gap-graded solar cells.
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Received: 18 April 2018
Published: 15 July 2018
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| PACS: |
31.15.A-
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(Ab initio calculations)
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71.55.Gs
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(II-VI semiconductors)
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78.20.-e
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(Optical properties of bulk materials and thin films)
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| Fund: Supported by the National Natural Science Foundation of China under Grant No 61674073, the Science and Technology Planning Project of Guangdong Province under Grant No 2017A050506056, the Key Basic and Applied Research Project of Guangdong Province under Grant No 2016KZDXM021, and the Project of International as well as Hongkong, Macao and Taiwan Science and Technology Cooperation Innovation Platform in Universities in Guangdong Province under Grant No 2015KGJHZ028. |
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