Lithium/Silver-Doped Cu2ZnSnS4 with Tunable Band Gaps and Phase Structures: a First-Principles Study

Jun Zhang; Jun Liao; Le-Xi Shao; Shu-Wen Xue; Zhi-Guo Wang

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Lithium/Silver-Doped Cu2ZnSnS4 with Tunable Band Gaps and Phase Structures: a First-Principles Study

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Doping is an effective approach for improving the photovoltaic performance of Cu2ZnSnS4 (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 Li2xCu2(1-x)ZnSnS4 and Ag2xCu2(1-x)ZnSnS4 can be tuned in the ranges of 1.30-3.43 and 1.30-1.63eV,respectively.The calculation also reveals a phase transition from kesterite to wurtzite-kesterite for Li2xCu2(1-x)ZnSnS4 as x is larger than 0.9.The tunable band gaps of Li2xCu2(1-x)ZnSnS4 and Ag2xCu2(1-x)ZnSnS4 make them beneficial for achieving band-gap-graded solar cells.

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《中国物理快报：英文版》 |2018年第8期|19-23|共5页
作者
Jun Zhang; Jun Liao; Le-Xi Shao; Shu-Wen Xue; Zhi-Guo Wang;
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作者单位

School of Physical Science and Technology, Lingnan Normal University, Zhanjiang 524048;

School of Physical Science and Technology, Lingnan Normal University, Zhanjiang 524048;

School of Physical Science and Technology, Lingnan Normal University, Zhanjiang 524048;

School of Physical Science and Technology, Lingnan Normal University, Zhanjiang 524048;

School of Electronics Science and Engineering, Center for Public Security Technology,University of Electronic Science and Technology of China, Chengdu 610054;

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Lithium/Silver-Doped Cu2ZnSnS4 with Tunable Band Gaps and Phase Structures: a First-Principles Study

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