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Akademisyenler > Fatemeh MOLLAAMIN > Yayın Detayı

Anchoring of H/OH on the ZnO Nanocluster as a Semiconductor: Electronic Properties Evaluation through Surface Adsorption by First Principles Studies   
Yazarlar (1)
Dr. Öğr. Üyesi Fatemeh MOLLAAMIN Dr. Öğr. Üyesi Fatemeh MOLLAAMIN
Kastamonu Üniversitesi, Türkiye
Devamını Göster
Özet
Abstract: Zinc oxide (ZnO) monolayers as a typical two-dimensional material has also been wide considered. Herein, based on first-principles calculations, the effect of individual water adsorption and hydroxyl group functionalization on the atomic and electronic structures of ZnO monolayer has been investigated. A comprehensive investigation on H2O grabbing by ZnO nanocluster was carried out using DFT computations at the CAM--B3LYP--D3/6--311+G(d, p) level of theory. The notable fragile signal intensity close to the parallel edge of the nanocluster sample might be owing to H/OH binding induced non-spherical distribution of ZnO nanocluster. The hypothesis of the energy adsorption phenomenon was confirmed by density distributions of CDD, TDOS/PDOS/OPDOS, and ELF for ZnO and ZnO(H2O). A vaster jointed area engaged by an isosurface map for H/OH adsorption on ZnO surface towards formation of ZnO (H2O) complex due to labeling atoms of O1, Zn15, O27, H29, H30. Therefore, it can be considered that zinc in the functionalized ZnO 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 are coated by OH and H groups, the semiconducting behavior is recovered. This work has opened a new avenue for preparing potential high-performance ZnO-based optoelectronic instruments.
Anahtar Kelimeler
adsorption | H/OH | semiconductor material | theoretical computations | ZnO nanostructure
Makale Türü Özgün Makale
Makale Alt Türü SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale
Dergi Adı Russian Journal of Physical Chemistry B
Dergi ISSN 1990-7931 Wos Dergi Scopus Dergi
Dergi Tarandığı Indeksler SCI-Exp, SCOPUS, CCR Database, Chemistry Server Reaction Center, Curation, Current Contents Physical Chemical & Earth Sciences, Essential Science Indicators, Reaction Citation Index, Reference Master, Sophia
Makale Dili İngilizce
Basım Tarihi 06-2025
Cilt No 19
Sayı 3
Sayfalar 712 / 721
Doi Numarası 10.1134/S1990793125700423
BM Sürdürülebilir Kalkınma Amaçları
Atıf Sayıları
Anchoring of H/OH on the ZnO Nanocluster as a Semiconductor: Electronic Properties Evaluation through Surface Adsorption by First Principles Studies

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