Tailoring and functionalizing the graphitic-like GaN and GaP nanostructures as selective sensors for NO, NO<sub>2</sub>, and NH<sub>3</sub> adsorbing: a DFT study

MOLLAAMIN, Fatemeh; MONAJJEMI, Majıd

doi:10.1007/s00894-023-05567-8

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
Makale Dili	İngilizce	Basım Tarihi	06-2023
Cilt / Sayı / Sayfa	29 / 6 / –	DOI	10.1007/s00894-023-05567-8

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

BM Sürdürülebilir Kalkınma Amaçları

Atıf Sayıları
Web of Science	62
Scopus	80

Tailoring and functionalizing the graphitic-like GaN and GaP nanostructures as selective sensors for NO, NO₂, and NH₃ adsorbing: a DFT study

Dergi Adı	JOURNAL OF MOLECULAR MODELING
Yayıncı	Springer Science and Business Media Deutschland GmbH
Açık Erişim	Hayır
ISSN	1610-2940
E-ISSN	0948-5023
CiteScore	3,8
SJR	0,376
SNIP	0,585

Tailoring and functionalizing the graphitic-like GaN and GaP nanostructures as selective sensors for NO, NO2, and NH3 adsorbing: a DFT study

Paylaş

Tailoring and functionalizing the graphitic-like GaN and GaP nanostructures as selective sensors for NO, NO₂, and NH₃ adsorbing: a DFT study