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| Regulation of photocatalytic hydrogen production performance in GaN/ZnO heterojunction through doping with Li and Au |
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| Abstract: This paper aims to improve hydrogen production through photolysis water performance of GaN/ZnO heterojunction by doping Li and Au. First principles methods were used to investigate the electronic structures, optical properties, and photocatalytic performance of Li and Au doping GaN/ZnO heterojunction. The electronic structure calculation shows that the GaN/ZnO heterojunction is a direct band-gap semiconductor, and the heterojunction type is a Z-type heterojunction with a band gap of 1.41 eV, which can effectively promote carrier separation. The structures doped with Li and Au are magnetic except for the Li substitution Zn structure. The results of optical property analysis show that the doping of Li and Au can improve the absorption coefficient of the system, and the heterojunction after Li substitution Zn has a large optical absorption coefficient, a large work function (7.37 eV), and an interface potential difference (2.55 V), indicating that the visible light utilization rate is high, the interface structure is stable and has a large built-in electric field, which can more effectively promote the migration of electrons and holes and reduce the binding of electron-hole pairs. The Bader charge analysis shows that the doped elements Li and Au lose electrons. The electrons are transferred from the GaN layer to the ZnO layer, forming an effective internal electric field at the interface. More electrons are transferred between the two structural layers of Ga and Zn, which are substituted by Li and Au, indicating that the interfacial potential difference is large and has a high migration rate of photogenerated carriers. The analysis of the performance of photolysis of water to hydrogen production shows that the four systems of ZnO film, GaN/ZnO heterojunction, Li substitution Ga, and Ga and Zn with simultaneous displacement of Li meet the conditions for hydrogen production by photolysis at pH=0. The GaN film, ZnO film, and Ga and Zn systems with a simultaneous displacement of Li meet the conditions for hydrogen production by photolysis of water at pH=7. |
| Keywords: first principles method GaN/ZnO heterojunction electronic structure magnetic property hydrogen production through photolysis water |
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| WEN Junqing,WANG Ruoqi,ZHANG Jianmin.Regulation of photocatalytic hydrogen production performance in GaN/ZnO heterojunction through doping with Li and Au[J].Chinese Journal of Inorganic Chemistry,2025,41(5):923-938. |
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