Optical, non-linear optical and electronic properties of 1,3,4-oxadiazole derivative: a combined experimental and theoretical study

BABUR ŞAŞ, EMİNE

doi:10.1007/s10854-025-15214-y

Optical, non-linear optical and electronic properties of 1,3,4-oxadiazole derivative: a combined experimental and theoretical study

Yazarlar (1)
Doç. Dr. Emine BABUR ŞAŞ Kurum Bilgileri Teknik Bilimler Meslek Yüksekokulu Elektronik ve Otomasyon Mekatronik Pr Özgeçmiş Sayfası İletişim Bilgileri: (386)280-4748 Kırşehir Ahi Evran Üniversitesi, Türkiye

Devamını Göster

Özet

We investigated the electronic and optical properties of an organic material, 2-(4-bromophenyl)-5-phenyl-1,3,4-oxadiazole (BP-OXA), combining experimental measurements and theoretical calculations. FT-IR and FT-Raman spectra were recorded in the solid phase. The NMR chemical shifts (¹H and ¹³C) were recorded in chloroform solution. The 1H and 13C NMR spectra were computed by using the gauge-invariant atomic orbital (GIAO) method, showing good agreement with the experimental ones. PL studies were utilized to investigate the light-emitting properties of BP-OXA. UV–Vis spectra were recorded in dichloromethane (DCM) at different concentrations, showing strong absorption peaks in the near-UV region (200–400 nm). In the study, we calculated the HOMO–LUMO energy gaps, UV spectra, and optical parameters of the molecule using B3LYP and CAM-B3LYP functional methods and evaluated their compatibility with experimental data. The experimental optical band gap (Eg) of the molecule of approximately 3.84 eV indicates that it has semiconductor properties. Additionally, refractive index values (1.70–2.58) and optical conductivity parameters indicate that BP-OXA is well-suited for optoelectronic applications. The material exhibits robust optical behavior, supported by high dipole moments and significant hyperpolarizability values (5503.52 × 10⁻³³ esu), suggesting potential for advanced photonic technologies. These results highlight BP-OXA as a promising candidate for applications in optoelectronic devices and nonlinear optics.

Anahtar Kelimeler

Makale Türü	Özgün Makale
Makale Alt Türü	SSCI, AHCI, SCI, SCI-Exp dergilerinde yayımlanan tam makale
Dergi Adı	Journal of Materials Science: Materials in Electronics
Dergi ISSN	0957-4522 Wos Dergi Scopus Dergi
Dergi Tarandığı Indeksler	SCI-Expanded
Dergi Grubu	Q2
Makale Dili	Türkçe
Basım Tarihi	07-2025
Cilt No	36
Sayı	20
Doi Numarası	10.1007/s10854-025-15214-y
Makale Linki	https://doi.org/10.1007/s10854-025-15214-y

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Optical, non-linear optical and electronic properties of 1,3,4-oxadiazole derivative: a combined experimental and theoretical study

Akademisyenler > Emine BABUR ŞAŞ > Yayın Detayı

Optical, non-linear optical and electronic properties of 1,3,4-oxadiazole derivative: a combined experimental and theoretical study

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