CAJ | 학술논문

【目的】为了增加Cu2 ZnSnS4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Cu2 ZnSnS4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-x Agx ）2 Zn（Sn1-y Gey ）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。
【목적】위료증가Cu2 ZnSnS4개대정화도대저여수적양화환원세지간적능량차，사최화반응구유경다적구동력。【방법】이용제일성원리계산，대Cu2 ZnSnS4전자결구진행분석。【결과】Ag참입Cu위능구강저기개대정이불개변도대저위치，이 Ge참입 Sn위능구제승기도대저이불개변개대정위치。【결론】통과우화（Cu1-x Agx ）2 Zn（Sn1-y Gey ）S4합금적배비，가사기체도광최화반도체최이상적능대결구。
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 Cu2 ZnSnS4 .[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-x Agx)2 Zn (Sn1-y Gey )S4 alloy.