| 引用本文： |
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黄丹,戴豪,谢政专,郭进.替代元素对光催化半导体Cu2ZnSnS4能带结构优化的第一性原理研究[J].广西科学,2014,21(3):220-225. [点击复制]
- HUANG Dan,DAI Hao,XIE Zheng-zhuan,GUO Jin.First-principles Study on the Band Structure Optimization for the Photocatalyst Cu2ZnSnS4 through Element Substitution[J].Guangxi Sciences,2014,21(3):220-225. [点击复制]
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| 摘要: |
| [目的]为了增加Cu2ZnSnS4价带顶和导带底与水的氧化还原势之间的能量差,使催化反应具有更多的驱动力。[方法]利用第一性原理计算,对Cu2ZnSnS4电子结构进行分析。[结果]Ag掺入Cu位能够降低其价带顶而不改变导带底位置,而Ge掺入Sn位能够提升其导带底而不改变价带顶位置。[结论]通过优化(Cu1-xAgx)2Zn(Sn1-yGey)S4合金的配比,可使其达到光催化半导体最理想的能带结构。 |
| 关键词: 光催化半导体 Cu2ZnSnS4 掺杂 第一性原理计算 |
| DOI：10.13656/j.cnki.gxkx.20140616.001 |
| 投稿时间：2014-06-04 |
| 基金项目:国家自然科学基金(51271061、51071054),广西有色金属及特色材料加工重点实验室开放基金(GXKFJ12-012),广西大学科研基金项目(XJZ130718)资助。 |
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| First-principles Study on the Band Structure Optimization for the Photocatalyst Cu2ZnSnS4 through Element Substitution |
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HUANG Dan, DAI Hao, XIE Zheng-zhuan, GUO Jin
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| (College of Physics Science and Engineering, Guangxi University, Nanning, Guangxi, 530004, China) |
| Abstract: |
| [Objective] In order to supply more driving force for water splitting, we can increase the energy interval both between valence band maximum (VBM) and water oxidation level, and between conduction band minimum (CBM) and water reduction level by element doping.[Methods] Using the first-principles calculations, we have investigated the electronic structure of Cu2ZnSnS4.[Results] We found that Ag substitution for Cu can lower the energy position of VBM and do not change the energy position of CBM, while Ge substitution for Sn can raise the energy position of CBM and do not change the energy position of VBM.[Conclusion] We can get the optimal band structure for water splitting through changing the ratio in (Cu1-xAgx)2Zn (Sn1-yGey)S4 alloy. |
| Key words: photocatalyst Cu2ZnSnS4 doping first-principles calculations |
