Lithium/Silver-Doped Cu_2ZnSnS_4 with Tunable Band Gaps and Phase Structures: a First-Principles Study

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

doi:10.1088/0256-307X/35/8/083101

Lithium/Silver-Doped Cu $_{2}$ ZnSnS $_{4}$ with Tunable Band Gaps and Phase Structures: a First-Principles Study

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

Funds: 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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Received Date: April 17, 2018

Published Date: July 31, 2018

Abstract

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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Lithium/Silver-Doped Cu $_{2}$ ZnSnS $_{4}$ with Tunable Band Gaps and Phase Structures: a First-Principles Study

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Lithium/Silver-Doped Cu2_{2}ZnSnS4_{4} with Tunable Band Gaps and Phase Structures: a First-Principles Study

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Lithium/Silver-Doped Cu $_{2}$ ZnSnS $_{4}$ with Tunable Band Gaps and Phase Structures: a First-Principles Study