Designing of Zinc Oxide/Zinc Sulfide Heterojunction Arrays as Potential Semiconductors for Promoting Safe Energy Storage in Eco-Friendly Batteries
Yazarlar (2)
Dr. Öğr. Üyesi Fatemeh MOLLAAMIN Kastamonu Üniversitesi, Türkiye
Prof. Dr. Majıd MONAJJEMI Islamic Azad University, Central Tehran Branch, İran
| Makale Türü |
Özgün Makale
(ESCI dergilerinde yayınlanan tam makale)
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| Dergi Adı | Energy Storage | ||
| Dergi ISSN | 2578-4862 Wos Dergi Scopus Dergi | ||
| Dergi Tarandığı Indeksler | ESCI, SCOPUS, Curation, Non-Essential Science Content, Reference Master, Sophia | ||
| Makale Dili | İngilizce | Basım Tarihi | 04-2025 |
| Cilt / Sayı / Sayfa | 7 / 3 / 1–14 | DOI | 10.1002/est2.70170 |
| Makale Linki | https://onlinelibrary.wiley.com/doi/pdfdirect/10.1002/est2.70170 | ||
| UAK Araştırma Alanları |
Fiziksel Kimya
Yüzey Kimyası
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| Özet |
| 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 … |
| Anahtar Kelimeler |
| cubic ZnO/ZnS heterostructures | first principles | H/OH adsorption | semiconductor |
BM Sürdürülebilir Kalkınma Amaçları
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| Google Scholar | 1 |