Electronic structure and optical properties of wurtzite-kesterite Cu2ZnSnS4 |
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| Authors: | Zongyan Zhao Chenshuo Ma Yuechan Cao Juan Yi Xijia He Jianbei Qiu |
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| Affiliation: | 1. School of Materials Science and Engineering, Kunming University of Science and Technology, Kunming 650093, PR China;2. Key Laboratory of Advanced Materials of Yunnan Province, Kunming University of Science and Technology, Kunming 650093, PR China;3. Key Laboratory of Rare-Precious and Nonferrous Metal Advanced Materials, Ministry of Education, Kunming University of Science and Technology, Kunming 650093, PR China |
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| Abstract: | As promising light-absorber material for solar cells, Cu2ZnSnS4 was found to have another crystal structure (wurtzite-kesterite) in addition to the conventional zinc blende-kesterite structure. Structural flexibility of Cu2ZnSnS4 opens up an avenue to develop light-absorber material with novel exciting properties and applications. However, its electronic and optical properties have not been comprehensively studied yet. For this purpose, the method of density functional theory within hybrid functional of PBE0 was adopted to study the structural, electronic, and optical properties of wurtzite-kesterite Cu2ZnSnS4 in this Letter. The calculated results suggested that the energy of its band gap is about 1.372 eV and it has obvious optical anisotropy. Furthermore, its crystal structure leads local internal fields that are especially beneficial to suppress the recombination of photoexcited electron–hole pairs. |
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| Keywords: | Solar energy materials Copper zinc tin sulfide Wurtzite-kesterite phase Density functional theory calculations Electronic structure Optical properties |
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