Ab initio and DFT methodologies for computing hyperpolarizabilities and susceptibilities of highly conjugated organic compounds for nonlinear optical applications
Yazarlar (7)
A. Karakas
Selçuk Üniversitesi, Türkiye
Selçuk Üniversitesi, Türkiye
Prof. Dr. Mustafa KARAKAYA Sinop Üniversitesi, Türkiye
Y. Ceylan Selçuk Üniversitesi, Türkiye
Y. El Kouari Hassan Iı University of Casablanca, Fas
S. Taboukhat
Hassan Iı University of Casablanca, Fas
Hassan Iı University of Casablanca, Fas
Y. Boughaleb Hassan Iı University of Casablanca, Fas
Z. Sofiani Université Ibn Tofail, Fas
| Makale Türü | Özgün Makale (SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | Optical Materials (Q2) | ||
| Dergi ISSN | 0925-3467 Dergi Bilgileri (2016) | ||
| Dergi Tarandığı Indeksler | SCI | ||
| Makale Dili | İngilizce | Basım Tarihi | 06-2016 |
| Kabul Tarihi | – | Yayınlanma Tarihi | 01-06-2016 |
| Cilt / Sayı / Sayfa | 56 / 1 / 8–17 | DOI | 10.1016/j.optmat.2016.01.036 |
| Makale Linki | http://linkinghub.elsevier.com/retrieve/pii/S0925346716300362 | ||
| UAK Araştırma Alanları |
Atom, Molekül ve Lazer Fiziği
|
||
| 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 … |
| Anahtar Kelimeler |
| Density functional theory | Nonlinear optical properties | Time-dependent Hartree-Fock | Two-photon absorption |
Science Direct
Ab initio and DFT methodologies for computing hyperpolarizabilities and susceptibilities of highly conjugated organic compounds for nonlinear optical applications
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları |