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Akademisyenler > Fatemeh MOLLAAMIN > Yayın Detayı

Smart Nanocomposites of ZnO & ZnS as Potent Semiconductors Through Hydrogen-Bonded Engineering in Transistors  
Yazarlar (1)
Dr. Öğr. Üyesi Fatemeh MOLLAAMIN Dr. Öğr. Üyesi Fatemeh MOLLAAMIN
Kastamonu Üniversitesi, Türkiye
Devamını Göster
Özet
We employ first-principles calculations to investigate the structural stability and electronic properties of cubic zinc oxide (ZnO) and zinc sulphide (ZnS) heteroclusters adsorbed with H2 O molecule. A comprehensive investigation on H2 O grabbing by ZnO/ZnS heteroclusters is 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 or ZnS heterocluster. The hypothesis of the energy absorption phenomenon is confirmed by density distributions of CDD, TDOS/PDOS/OPDOS, and LOL for ZnO/ZnO--H2 O or ZnS/ZnS--H2 O. A vaster jointed area is engaged by an isosurface map for H/OH adsorption on ZnO or ZnS surface towards formation of ZnO--H2 O or ZnS--H2 O complex due to labelling 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 behaviour is recovered. Our results open up the possibility of tailoring the electronic properties by controlling the surface adsorption sites.
Anahtar Kelimeler
cubic ZnO/ZnS heteroclusters | first-principles calculations | H/OH adsorption | semiconductor
Makale Türü Özgün Makale
Makale Alt Türü SCOPUS dergilerinde yayınlanan tam makale
Dergi Adı Nanosistemi Nanomateriali Nanotehnologii
Dergi ISSN 1816-5230 Scopus Dergi
Dergi Tarandığı Indeksler SCOPUS
Makale Dili İngilizce
Basım Tarihi 01-2025
Cilt No 23
Sayı 2
Sayfalar 449 / 465
Doi Numarası 10.15407/nnn.23.02.0449
BM Sürdürülebilir Kalkınma Amaçları
Atıf Sayıları
Smart Nanocomposites of ZnO & ZnS as Potent Semiconductors Through Hydrogen-Bonded Engineering in Transistors

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