摘要
Doping is an effective approach for improving the photovoltaic performance of Cu2 ZnSnS4（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（2 x）Cu2（1-x）ZnSnS4 and Ag（2 x）Cu2（1-x）ZnSnS4 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（2 x）Cu2（1-x）ZnSnS4 as x is larger than 0.9. The tunable band gaps of Li（2 x）Cu2（1-x）ZnSnS4 and Ag（2 x）Cu2（1-x） ZnSnS4 make them beneficial for achieving band-gap-graded solar cells.
Doping is an effective approach for improving the photovoltaic performance of Cu2 ZnSnS4（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（2 x）Cu2（1-x）ZnSnS4 and Ag（2 x）Cu2（1-x）ZnSnS4 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（2 x）Cu2（1-x）ZnSnS4 as x is larger than 0.9. The tunable band gaps of Li（2 x）Cu2（1-x）ZnSnS4 and Ag（2 x）Cu2（1-x） ZnSnS4 make them beneficial for achieving band-gap-graded solar cells.
作者
Jun Zhang
Jun Liao
Le-Xi Shao
Shu-Wen Xue
Zhi-Cuo Wang
张军;廖峻;邵乐喜;薛书文;王治国(School of Physical Science and Technology, Lingnan Normal University;School of Electronics Science and Engineering, Center for Public Security Technology,University of Electronic Science and Technology of China)
基金
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
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
