促进生态电池安全储能的氧化锌/硫化锌异质结阵列半导体设计

Energy Storage Pub Date : 2025-04-08 DOI:10.1002/est2.70170
Fatemeh Mollaamin, Majid Monajjemi
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引用次数: 0

摘要

应用第一性原理计算研究了立方氧化锌(ZnO)和立方硫化锌(ZnS)异质结构与水分子吸附的结构稳定性和电子性能。采用CAM-B3LYP-D3/6-311 + G (d, p)理论水平的DFT计算,对ZnO/ZnS异质结构对水的吸附进行了全面研究。从CDD、TDOS/PDOS/OPDOS提取的密度分布以及ZnO/ZnO - h2o或ZnS/ZnS - h2o的LOL参数证实了能量吸附现象的假设。通过标记O1、Zn15、O27或S27、H29、H30原子,在ZnO或ZnS表面吸附H/OH,形成ZnO - h2o或ZnS - h2o络合物,从而形成更广阔的连接区域。因此,可以认为功能化ZnO或ZnS中的锌在H/OH吸附过程中接受电子的敏感性可能更强。值得注意的是,当ZnO或ZnS的所有表面原子都被OH和H基团包裹时,半导体行为得以恢复。根据异质结构的稳定性,水在异质结构表面表现出化学吸附和解离。最后,观察到制备的纳米半导体通过H(OH)吸附表现出显著的活性。ZnO或ZnS半导体活性的增强可归因于该半导体材料中电子-空穴对的复合速度较慢。反应物质OH•、•O2−和H+被认为在半导体器件中起重要作用。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Designing of Zinc Oxide/Zinc Sulfide Heterojunction Arrays as Potential Semiconductors for Promoting Safe Energy Storage in Eco-Friendly Batteries

The first principles calculations were applied to investigate the structural stability and electronic properties of cubic zinc oxide (ZnO) and cubic zinc sulfide (ZnS) heterostructures adsorbed with H2O molecules. A comprehensive investigation on H2O grabbing by ZnO/ZnS heterostructures was carried out using DFT computations at the CAM–B3LYP–D3/6–311 + G (d, p) level of theory. The hypothesis of the energy adsorption phenomenon was confirmed by density distributions extracted from CDD, TDOS/PDOS/OPDOS, and LOL parameters for ZnO/ZnO–H2O or ZnS/ZnS–H2O. A vaster jointed area engaged by an isosurface map for H/OH adsorption on ZnO or ZnS surface toward the formation of ZnO–H2O or ZnS–H2O complex due to labeling atoms of O1, Zn15, O27, or S27, H29, H30. Therefore, it can be considered that zinc in the functionalized ZnO or ZnS might have more impressive sensitivity for accepting the electrons in the process of H/OH adsorption. It is considerable that when all surface atoms of ZnO or ZnS are coated by OH and H groups, the semiconducting behavior is recovered. Depending on the stability of the heterostructures, H2O exhibits both chemisorption and dissociation on the surfaces of the heterostructures. Finally, it was observed that the prepared nano semiconductors exhibit significant activity through H(OH) adsorption. The enhanced semiconducting activity of ZnO or ZnS can be attributed to the slower recombination of the electron–hole pairs in this semiconductor material. The reactive species OH, O2, and H+ are believed to play important roles in the semiconductor devices.

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