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Akademisyenler > Fatemeh MOLLAAMIN > Yayın Detayı

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 Dr. Öğr. Üyesi Fatemeh MOLLAAMIN
Kastamonu University, Türkiye
Majid Monajjemi
Islamic Azad University, Central Tehran Branch, İran
Devamını Göster
Özet
Context: Langmuir 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. Methods: The 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 oxygen states have minor contributions. GaN and GaP nanosheets represent having enough capability for adsorbing gases of NO, NO2, and NH3 through charge transfer from nitrogen atom and oxygen atom to the gallium element owing to intra-atomic and interatomic interactions. Ga sites in GaN and GaP nanosheets have higher interaction energy from Van der Waals' forces with gas molecules.
Anahtar Kelimeler
DFT | Gallium nitride (GaN) | Gallium phosphide (GaP) | Gas sensor | Langmuir adsorption | NH3 | NO | NO2 | Sensitivity
Makale Türü Özgün Makale
Makale Alt Türü SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale
Dergi Adı Journal of Molecular Modeling
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
Dergi Grubu Q3
Makale Dili İngilizce
Basım Tarihi 06-2023
Cilt No 29
Sayı 6
Sayfalar 170 / 0
Doi Numarası 10.1007/s00894-023-05567-8
BM Sürdürülebilir Kalkınma Amaçları
Atıf Sayıları
WoS 59
SCOPUS 74
Google Scholar 78
Tailoring and functionalizing the graphitic-like GaN and GaP nanostructures as selective sensors for NO, NO2, and NH3 adsorbing: a DFT study

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