In Situ Physicochemical Assessment of Gallium Nitride Nanosheet Sensor Towards Gas Detecting: A DFT Study
Yazarlar (5)
B. Esfandiari
Islamic Azad University, Science And Research Branch, İran
Islamic Azad University, Science And Research Branch, İran
Dr. Öğr. Üyesi Fatemeh MOLLAAMIN Kastamonu Üniversitesi, Türkiye
Prof. Dr. Majıd MONAJJEMI Islamic Azad University, Central Tehran Branch, İran
H. Aghaie
Islamic Azad University, Science And Research Branch, İran
Islamic Azad University, Science And Research Branch, İran
K. Zare
Islamic Azad University, Science And Research Branch, İran
Islamic Azad University, Science And Research Branch, İran
| Makale Türü | Özgün Makale (SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | Russian Journal of Physical Chemistry B (Q4) | ||
| 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 | 10-2023 |
| Cilt / Sayı / Sayfa | 17 / 5 / 1069–1082 | DOI | 10.1134/S1990793123050196 |
| Makale Linki | https://link.springer.com/article/10.1134/S1990793123050196 | ||
| UAK Araştırma Alanları |
Fen Bilimleri ve Matematik
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| Özet |
| This article aims to study the adsorption of hazardous gases of nitric oxide (NO), nitrogen dioxide (NO2) and ammonia (NH3) by using monolayer graphitic GaN nanosheet with the employing density functional theory (DFT). The changes of charge density have shown a more important charge transfer for hexagonal honeycomb nanosheet of gallium nitride (GaN) which acts as the electron acceptor while gas molecules act as the stronger electron donors through adsorption on the graphitic-like GaN surface. The adsorption of NO and NO2 molecules introduced spin polarization in the GaN sheet, indicating that it can be employed as a magnetic gas sensor for NO and NO2 sensing. The partial density of states (PDOS) graphs have explained that the NO and NO2 states in GaN nanosheet, respectively, have more of the conduction band between –5 to –10 eV, while nitrogen and oxygen states have minor contributions … |
| Anahtar Kelimeler |
| DFT | gallium nitride (GaN) | gas sensor | langmuir adsorption | NH3 | NO | NO2 |
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Web of Science | 15 |
| Scopus | 16 |
| Google Scholar | 15 |