Scopus
YÖKSİS DOI Eşleşti
SJR Q1
Ab-initio and DFT methodologies for computing hyperpolarizabilities and susceptibilities of highly conjugated organic compounds for nonlinear optical applications
Optical Materials · Haziran 2016
YÖKSİS Kayıtları
Ab initio and DFT methodologies for computing hyperpolarizabilities and susceptibilities of highly conjugated organic compounds for nonlinear optical applications
Optical Materials · 2016 SSCI
Prof. Dr. YUSUF CEYLAN →
Ab initio and DFT methodologies for computing hyperpolarizabilities and susceptibilities of highly conjugated organic compounds for nonlinear optical applications
Optical Materials · 2016 SSCI
Prof. Dr. YUSUF CEYLAN →
Ab initio and DFT methodologies for computing hyperpolarizabilities and susceptibilities of highly conjugated organic compounds for nonlinear optical applications
Optical Materials · 2016 SCI-Expanded
Prof. Dr. ASLI KARAKAŞ →
YÖKSİS Kayıtları — ISSN Eşleşmesi
Colloidal CuZnSnSe4 xSx nanocrystals for hybrid solar cells
2015 ISSN: 09253467 SCI-Expanded
Prof. Dr. MUSTAFA ERSÖZ →
Quantum chemical calculations and experimental studies of third order nonlinear optical properties of conjugated TTF quinones
2013 ISSN: 09253467 SCI-Expanded 2 atıf
Prof. Dr. ASLI KARAKAŞ →
Theoretical and experimental investigations on the nonlinear optical properties of gold III dithiolene complexes
2013 ISSN: 09253467 SCI-Expanded 3 atıf
Prof. Dr. ASLI KARAKAŞ →
Ab initio and DFT methodologies for computing hyperpolarizabilities and susceptibilities of highly conjugated organic compounds for nonlinear optical applications
2016 ISSN: 09253467 SSCI
Prof. Dr. YUSUF CEYLAN →
Colloidal CuZnSnSe4 xSx nanocrystals for hybrid solar cells
2015 ISSN: 09253467 SCI-Expanded
Öğr. Gör. SÜMEYRA BÜYÜKÇELEBİ →
Ab initio and DFT methodologies for computing hyperpolarizabilities and susceptibilities of highly conjugated organic compounds for nonlinear optical applications
2016 ISSN: 09253467 SCI-Expanded
Prof. Dr. ASLI KARAKAŞ →
Third order nonlinear optical properties of CdTe/CdSe Quasi Type-II Colloidal Quantum Dots
2021 ISSN: 0925-3467 SCI-Expanded Q2
Doç. Dr. YASEMİN GÜNDOĞDU KABAKCI →
An improvement on the conversion efficiency of Si/CZTS solar cells by LSPR effect of embedded plasmonic Au nanoparticles
2020 ISSN: 0925-3467 SCI
Doç. Dr. SERAP YİĞİT GEZGİN →
Numerical analysis of CZTS/n-Si solar cells using SCAPS-1D. A comparative study between experimental and calculated outputs
2021 ISSN: 0925-3467 SCI-Expanded Q2
Doç. Dr. SERAP YİĞİT GEZGİN →
Third order optical nonlinear properties of gold (Au) nanoparticles synthesized by green laser ablation in bio-based poly(ε-caprolactone) solution
2022 ISSN: 0925-3467 SCI-Expanded Q2
Doç. Dr. YASEMİN GÜNDOĞDU KABAKCI →
Observation of negative photoresponse in joule-heated Au/Cu2SnS3 ternary chalcogenide thin film deposited by low energy pulsed laser deposition
2022 ISSN: 0925-3467 SCI-Expanded Q2
Doç. Dr. SERAP YİĞİT GEZGİN →
Modelling and investigation of the electrical properties of CIGS/n-Si heterojunction solar cells
2022 ISSN: 0925-3467 SCI-Expanded Q2
Doç. Dr. SERAP YİĞİT GEZGİN →
Comparison of Al/TiO2/p-Si and Al/ZnO/p-Si photodetectors
2023 ISSN: 0925-3467 SCI-Expanded Q2
Prof. Dr. MURAT YILDIRIM →
Cd-supported CuO-ZnO binary oxide thin films: Synthesis, microstructural, and optoelectronic properties
2024 ISSN: 0925-3467 SCI-Expanded Q1
Prof. Dr. RAŞİT AYDIN →
Growth and characterization of Fe-doped CuO/ZnO binary oxide thin films for possible optoelectronic applications
2024 ISSN: 0925-3467 SCI-Expanded Q1
Prof. Dr. RAŞİT AYDIN →
Self-powered narrowband near-infrared photodetector based on polyoxometalate compound
2025 ISSN: 0925-3467 SCI-Expanded Q1
Prof. Dr. MURAT YILDIRIM →
Self-powered narrowband near-infrared photodetector based on polyoxometalate compound
2025 ISSN: 0925-3467 SCI-Expanded Q1
Öğr. Gör. SÜMEYRA BÜYÜKÇELEBİ →
Makale Bilgileri
Dergi
Optical Materials
ISSN09253467
Yayın TarihiHaziran 2016
Cilt / Sayfa56 · 8-17
Scopus ID2-s2.0-84955591067
Özet
In this talk, after a short introduction on the methodologies used for computing dipole polarizability (α), second and third-order hyperpolarizability and susceptibility; the results of theoretical studies performed on density functional theory (DFT) and ab-initio quantum mechanical calculations of nonlinear optical (NLO) properties for a few selected organic compounds and polymers will be explained. The electric dipole moments (μ) and dispersion-free first hyperpolarizabilities (β) for a family of azo-azulenes and a styrylquinolinium dye have been determined by DFT at B3LYP level. To reveal the frequency-dependent NLO behavior, the dynamic α, second hyperpolarizabilities (γ), second (χ(2)) and third-order (χ(3)) susceptibilites have been evaluated using time-dependent HartreeFock (TDHF) procedure. To provide an insight into the third-order NLO phenomena of a series of pyrrolo-tetrathiafulvalene-based molecules and pushpull azobenzene polymers, two-photon absorption (TPA) characterizations have been also investigated by means of TDHF. All computed results of the examined compounds are compared with their previous experimental findings and the measured data for similar structures in the literature. The one-photon absorption (OPA) characterizations of the title molecules have been theoretically obtained by configuration interaction (CI) method. The highest occupied molecular orbitals (HOMO), the lowest unoccupied molecular orbitals (LUMO) and the HOMO-LUMO band gaps have been revealed by DFT at B3LYP level for azo-azulenes, styrylquinolinium dye, push-pull azobenzene polymers and by parametrization method 6 (PM6) for pyrrolo-tetrathiafulvalene-based molecules.
Yazarlar (7)
1
Asli Karakas
ORCID: 0000-0002-9034-5840
2
Mustafa Karakaya
3
Y. Ceylan
4
Youssef El kouari
ORCID: 0000-0001-8681-8011
5
S. Taboukhat
6
Y. Boughaleb
7
Z. Sofiani
Anahtar Kelimeler
Density functional theory
Nonlinear optical properties
Time-dependent Hartree-Fock
Two-photon absorption
Kurumlar
Hassan II University of Casablanca
Casablanca Morocco
Institut des Sciences et Technologies Moléculaires d'Angers
Angers France
Selçuk Üniversitesi
Selçuklu Turkey
Sinop Üniversitesi
Sinop Turkey
Université Ibn Tofail
Kenitra Morocco
Scimago Dergi (ISSN Eşleşmesi)
Optical Materials
Q1
SJR Skoru0,654
H-Index136
YayıncıElsevier B.V.
ÜlkeNetherlands
Inorganic Chemistry (Q1)
Atomic and Molecular Physics, and Optics (Q2)
Computer Science (miscellaneous) (Q2)
Electrical and Electronic Engineering (Q2)
Electronic, Optical and Magnetic Materials (Q2)
Organic Chemistry (Q2)
Physical and Theoretical Chemistry (Q2)
Spectroscopy (Q2)
Metrikler
30
Atıf
7
Yazar
4
Anahtar Kelime