目前全球正面临严重的能源危机和环境污染问题,需要发展清洁能源解决这类问题。光催化分解水技术为解决能源和环境问题提供了一种新的途径。但是目前光催化制氢面临扩大吸收光谱和满足带边位置的矛盾。为了解决上述问题,构筑了直接Z型硫硒化钼(MoSSe)/ZnO范德华异质结。采用密度泛函理论的第一性原理计算了MoSSe/ZnO范德华异质结的结合能、能带结构、载流子迁移率和带边位置。研究结果表明,4种堆叠构型(S-O-2、Mo-O-2、Mo-Zn-1和Se-Zn-1)的结合能为-53～-55meV/Å2,而其他构型结合能为-45～-48meV/Å2,因此这4种构型更稳定。单层ZnO和MoSSe的功函数分别为5.43eV和5.13eV,构筑的异质结界面建立了从MoSSe到ZnO的内置电场,增强了光生电子-空穴载流子的分离并抑制其复合。Mo-O-2和Mo-Zn-1这2种构型的载流子迁移率比S-O-2和Se-Zn-1构型大3～4倍,因此Mo-O-2和Mo-Zn-1构型更有利于光催化水分解。光催化和光谱分析表明,直接Z型MoSSe/ZnO范德华异质结具有良好的光催化分解水和光谱吸收特性,是一种新型的光催化剂;Mo-O-2和Mo-Zn-1是MoSSe/ZnO范德华异质结的理想构型。
The world is currently confronting significant energy crises and environmental pollution challenges,necessitating the development of clean energy solutions.Photocatalytic water splitting technology offers a promising approach to address these energy and environmental issues.However,the current challenge in photocatalytic hydrogen production lies in balancing the expansion of the absorption spectrum with the optimization of the band edge position.To address these issues,a direct Z-scheme MoSSe/ZnO van der Waals heterojunction was constructed.The binding energy,band structure,carrier mobility,and band edge position of the MoSSe/ZnO vdan der Waals heterojunction were calculated using first principles of density functional theory.Research results indicated that the binding energies of the four stacked configurations (including S-O-2,Mo-O-2,Mo-Zn-1,and Se-Zn-1) ranged from -53 to -55meV/Å2,while the binding energies of other configurations were approximately -45 to -48meV/Å2,indicating that these four configurations were more stable.The work functions of ZnO and MoSSe monolayer were 5.43eV and 5.13eV,respectively.The constructed interface established a built-in electric field directed from MoSSe to ZnO,which enhanced the separation of photogenerated electron-hole carriers and inhibited their recombination.The carrier mobility of the two configurations,Mo-O-2 and Mo-Zn-1,was 3 to 4 times greater than that of S-O-2 and Se-Zn-1.Therefore,the Mo-O-2 and Mo-Zn-1 configurations were more favorable for photocatalytic water splitting.Photocatalytic and spectral analysis revealed that the direct Z-scheme MoSSe/ZnO van der Waals heterojunction exhibited excellent photocatalytic overall water splitting and spectral absorption characteristics,and was a new type of photocatalyst.Mo-O-2 and Mo-Zn-1 were the ideal configuration for MoSSe/ZnO van der Waals heterojunctions.
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基金资助
山东省高校“青创科技支持计划”(2023KJ294);山东省自然科学基金(ZR2024QG01026)
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