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**
1 School of Physical Science and Technology, Lingnan Normal University, Zhanjiang 5240482 School of Electronics Science and Engineering, Center for Public Security Technology, University of Electronic Science and Technology of China, Chengdu 610054
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.
收稿日期: 2018-04-18
出版日期: 2018-07-15
:
31.15.A-
(Ab initio calculations)
71.55.Gs
(II-VI semiconductors)
78.20.-e
(Optical properties of bulk materials and thin films)
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2018, Vol. 35 
