Tailoring and functionalizing the graphitic-like GaN and GaP nanostructures as selective sensors for NO, NO2, and NH3 adsorbing: a DFT study
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 (SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | Journal of Molecular Modeling (Q3) | ||
| Dergi ISSN | 1610-2940 Wos Dergi Scopus Dergi | ||
| Dergi Tarandığı Indeksler | SCI-Exp, SCOPUS, Curation, Current Contents Life Sciences, Current Contents Physical Chemical & Earth Sciences, Essential Science Indicators, Reference Master, Sophia | ||
| Makale Dili | İngilizce | Basım Tarihi | 06-2023 |
| Cilt / Sayı / Sayfa | 29 / 6 / 170–0 | DOI | 10.1007/s00894-023-05567-8 |
| Makale Linki | https://link.springer.com/article/10.1007/s00894-023-05567-8 | ||
| UAK Araştırma Alanları |
Fen Bilimleri ve Matematik
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| Özet |
| ContextLangmuir adsorption of gas molecules of NO, NO2, and NH3 on the graphitic GaN and GaP sheets has been accomplished using density functional theory. The changes of charge density have shown a more important charge transfer for GaN compared to GaP which acts both as the electron donor while gas molecules act as the stronger electron acceptors through adsorption on the graphitic-like GaN surface. The adsorption of NO and NO2 molecules introduced spin polarization in the PL-GaN sheet, indicating that it can be employed as a magnetic gas sensor for NO and NO2 sensing.MethodsThe partial electron density states based on “PDOS” graphs have explained that the NO and NO2 states in both of GaN and GaP nanosheets, respectively, have more of the conduction band between − 5 and − 10 eV, while expanded contribution of phosphorus states is close to gallium states, but nitrogen and … |
| Anahtar Kelimeler |
| DFT | Gallium nitride (GaN) | Gallium phosphide (GaP) | Gas sensor | Langmuir adsorption | NH3 | NO | NO2 | Sensitivity |
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Web of Science | 62 |
| Scopus | 80 |
| Google Scholar | 87 |