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1

Synthesis, growth and studies of pristine and nickel doped L-valinium picrate crystals for organic light emitting diodes applications

Ragunathan A. S., Selvapandiyan M.

Materials Science Poland

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2020

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Vol. 38, No. 2

374--380

EN

Single crystals of L-Valinium Picrate (LVP), 0.1 mol% Ni2+ doped L-Valinium Picrate, and 0.2 mol% Ni 2+ doped L-Valinium Picrate were grown by low temperature solution growth method, especially by solvent evaporation technique at ambient temperature. Function groups and modes of vibration were identified by FT-IR studies. The grown crystals belong to monoclinic system which has been revealed by powder XRD. The estimated band gaps were found to be 3.86 eV for LVP, 3.72 eV for 0.1 mol% Ni2+ doped LVP, and 3.70 eV for 0.2 mol% Ni2+ doped LVP crystals, respectively. The PL excitation wavelength of the grown materials is 370 nm. All the elements (C, N, O, Ni, and Cl) as per molecular formula were present in the EDAX spectrum of the grown materials. The 0.2 mol% Ni2+ ion doped LVP materials had higher thermal stability (208 °C) than LVP and 0.1 mol% Ni2+ doped LVP.

2

Exploration of optoelectronic, nonlinear and charge transport properties of hydroquinoline derivatives by DFT approach

Irfan Ahmad, Al-Sehemi Abdullah G., Chaudhry Aijaz Rasool, Muhammad Shabbir, Jin Ruifa

Materials Science Poland

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2020

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Vol. 38, No. 2

284--295

EN

Present investigation deals with an in depth study of three compounds including 4-(4-chlorophenyl)-8-methyl-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carbonitrile (1), 4-(4-bromophenyl)-8-methyl-2-oxo-1,2,3,4,4a,5,6,7-octahydroquinoline-3-carbonitrile (2) and 8-methyl-2-oxo-4-(thiophen-2-yl)-1,2,5,6,7,8-hexahydroquinoline-3-carbonitrile (3) with respect to their structural, electronic, optical and charge transport properties. The ground and excited states geometries were optimized by density functional theory (DFT) and time dependent DFT, respectively. To rationalize the adopted methodology, the calculated geometrical parameters at ground state were compared with the experimental crystal structures. Several quantum chemical insights including the analysis of frontier molecular orbitals (FMOs), total/partial density of states (T/PDOS), molecular electrostatic potentials (MEP), local and global reactivity descriptors revealed that the studied compounds would be efficient multifunctional materials. The absorption wavelengths as well as their major transitions were thoroughly studied at TD-B3LYP/6-31G** level of theory. The smaller hole reorganization energies indicate that all these compounds might show better hole transport tendency. The anionic geometry relaxation of compound 2 is larger than the cationic form which leads to higher electron reorganization energy revealing the reduction of electron charge transport as compared to the hole.

3

Studies on structure, growth and characterization of third order nonlinear optical 2-amino-5-chloropyridinium-4-amino benzoate single crystal

Krishnakumar M., Thirupugalmani K., Brahadeeswaran S.

Materials Science Poland

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2017

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Vol. 35, No. 2

313--321

EN

Optically transparent single crystals of 2-amino-5-chloropyridinium-4-amino benzoate (2A5CP4AB) were grown at room temperature using solution growth technique. The structure was solved with a support of single crystal XRD, which revealed that the title compound belongs to the monoclinic crystal system having centrosymmetric space group P21/n. The UV-Vis spectrum and photoluminescence properties of the title compound showed the optical transmittance and emission behavior of the compound. The optical band gap was evaluated using the Tauc plot and it was found to be about 3.53 eV. The third order nonlinear optical behavior of the crystal was determined using Z-scan technique. Mechanical properties of the title compound were studied using Vickers microhardness study.

4

Synthesis, Structure and Third-Order Nonlinear Optical Properties of a Iodoargentate(I) Cluster Polymer of [(Et4N)(Ag2I3)]n

Zhang X., Li Y., Li K., Song W., Wang C., Pan L.

Polish Journal of Chemistry

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2007

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Vol. 81, nr 7

1313-1320

EN

Apolynuclear silver(I) cluster polymer [(Et4N)(Ag2I3)]n 1 with iodo-bridging ligands has been prepared by low-temperature solid-state reaction. Single crystal X-ray analyses reveal that compound 1 possesses a new type of one-dimensional (1-D) structure. The cluster anion of the title compound can be described as polymeric chain with [Ag2I2] plane. This cluster polymer shows nice third-order nonlinear optical (NLO) absorption and refraction with absorption coefficient alfa 2 = 9.1×10-11 mźw-1 and refractive index n2 = -3.4×10-17 m2źw-1 in a 2.6×10-4 molźdm-3 DMF solution.

5

Zastosowanie żywic epoksydowych w elektronice i optoelektronice. Cz. III. Żywice epoksydowe o nieliniowych właściwościach optycznych

Mazela W., Czub P., Pielichowski J.

Polimery

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2007

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T. 52, nr 7-8

532-545

PL

W artykule o charakterze przeglądu literaturowego omówiono podstawowe zagadnienia związane z problematyką nieliniowych właściwości optycznych (NLO) materiałów, uwzględniając klasyczne materiały nieorganiczne, kryształy organiczne oraz charakteryzujące się licznymi zaletami materiały polimerowe. Zastosowanie polimerów umożliwia przygotowanie cienkich (kilka-kilkadziesiąt žm) warstw materiału NLO, koniecznych w przypadku optyki zintegrowanej. Najwięcej miejsca poświęcono obszernemu omówieniu materiałów NLO opartych na żywicach epoksydowych (EP) wyróżniających się łatwością przetwórstwa oraz orientacji aktywnych optycznie cząsteczek a także małymi stratami optycznymi w porównaniu z innymi materiałami polimerowymi. Scharakteryzowano metody otrzymywania i właściwości użytkowe opartych na EP materiałach NLO usieciowanych różnymi metodami (aminami, pod wpływem światła, w układzie zol/żel), w tym epoksydowych materiałów NLO typu IPN.

EN

In the review the basic problems concerning nonlinear optical properties (NLO) of the materials (classical inorganic materials, organic crystals and polymeric materials showing many advantages) were discussed. Applications of polymers make possible the preparation of thin layers (a few to a few dozen of žm) of NLO materials which are necessary in case of integrated optics. The most attention has been paid to wide discussion of epoxy resin (EP) based NLO materials distinguishing themselves with ease of processing and orientation of optically active molecules as well as low optical losses in comparison with another polymeric materials. The methods of preparation and functional properties of EP based NLO materials, various ways cured (with amines, by light, in sol-gel system), including IPN type EP based NLO materials (Scheme B-H, Table 1) were characterized.

6

The three-body effects in interaction induced electric properties of selected hydrogen-bonded systems

Skwara B., Bartkowiak W.

Scientific Bulletin. Physics / Lodz University of Technology

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2006

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Vol. 26

21-27

EN

In the present work the role of the three-body effects in the interaction induced electronic electric properties of the selected hydrogen-bonded systems (trimers of urea, fluoroacetylene and diformamide) has been investigated. The two- and three-body components of interaction-induced dipole moment , polarizability and first-order hyperpolarizability have been calculated at the MP2/aug-cc-pVDZ level of theory. The contribution of the three body terms into the total interaction induced properties as well as the cooperativity of these terms have been analyzed.

PL

W pracy zaprezentowano wyniki obliczeń dwu- i trójciałowych składowych indukowanych oddziaływaniem właściwości optycznych modelowych układów molekularnych tworzących wiązania wodorowe. Analiza prezentowanych rezultatów prowadzi do lepszego zrozumienia tzw. zjawisk kooperatywnych, które jak się wydaje, pełnią istotną rolę w kształtowaniu struktury materiałów molekularnych. Oblicznia statycznych elektronowych własności optycznych oraz ich indukowanych oddziaływaniem odpowiedników wykonano stosując algorytm skończonego pola (FF) na poziomie metody MP2/aug-cc-pVDZ.

7

A Hexanuclear Iodoargentate(I) Cluster of the Coplanar Dicubane-like Type: Structure and Nonlinear Optical (NLO) Properties of {[(t-Bu)4N]2[Ag6I8]}n

Li Y., Zhang Z., Li K., Song W., Huang F., Li S., Li X., Xu J., Pan L.

Polish Journal of Chemistry

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2006

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Vol. 80, nr 9

1533-1539

EN

A polynuclear silver(I) complex {[(t-Bu)4N]2[Ag6I8]} n 1 with iodo-bridging ligands has been prepared, the centrosymmetric cluster anion can be described as two [Ag4I4] distorted cubane units sharing one [Ag2I2] plane. This cluster polymer shows strong third-order nonlinear optical (NLO) absorption and refraction with absorption coefficient alfa 2 = 8.9 × 10-10 m_w-1 and refractive index n2 = -6.6 × 10-17 m2. w-1.

8

Predicting optical properties of potassium hydrogen bis-trichloroacetate crystal

Xue D., Ratajczak H.

Bulletin of the Polish Academy of Sciences. Chemistry

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2003

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Vol. 51, No. 2

71-75

EN

The second order nonlinear optical coefficient dsg of potassium hydrogen bis-trichloroacetate molecular crystal is theoretically predicted by the chemical bond method, which shows that optical responses of this crystal originate from the C-C1 bonds. The predicted value of d(36) is in agreement with the experimental observation.

9

Hyperpolarizalities of pyridine derivatives and their protonated species: ab initio studies

Latajka Z., Gajewski G., Ratajczak H., Venturini J.

Bulletin of the Polish Academy of Sciences. Chemistry

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2003

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Vol. 51, No. 1

1-4

EN

The first hyperpolarizability values of pyridine derivatives and their proto-nated species have been calculated using ab intio (STO-3G) method. The effect of proto-nation on these values is discussed.

10

Właściwości kryształów z fazami niewspółmiernymi

Suchańska M., Kałuża S.

Elektronika : konstrukcje, technologie, zastosowania

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2002

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Vol. 43, nr 10

5-8

PL

W pracy scharakteryzowano własności kryształów ferroelektrycznych typu A2MX4 z fazami niewspółmiernymi (A - kation organiczny, M - jon metalu, X - jon chlorowca). Omówiono metody otrzymywania kryształów oraz przedstawiono wyniki badań doświadczalnych. Szczególną uwagę poświęcono efektom: termochromowemu, elektro- i piezooptycznemu, histerezie dwójłomności. Analizowano możliwości zastosowań kryształów tego typu w optoelektronice.

EN

In this paper main features of the ferroelectric crystals with incommensurate phases of the A2MX4 type (where A - organic cation, M. - metal ion, X - halogen ion) are presented. Methods of the crystal growth and experimental results are described. Special attention is paid to modulated stuctures, where the thermochromic, electrooptical, piezooptical effects and histeresis of the birefrigence are observed. Some perspectives of applications of these crystals in optoelectronics are discussed.

11

Chemical bond analysis on second order nonlinear optical properties of Na2SeO4źH2O

Xue D., Betzler K., Hesse H., Ratajczak H.

Bulletin of the Polish Academy of Sciences. Chemistry

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2002

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Vol. 50, No. 3

289-297

EN

Second order nonlinear optical properties of Na(2)SeO(4)-H(2)SeO(3)-H(2)O crystals with hydrogen bonds have been quantitatively studied from the chemical bond viewpoint. Contributions of all constituent chemical bonds to the total linear and nonlinear optical properties of this crystal at Lambda = 0.8716 um have been determined. The chemical bond method quantitatively expresses those contributions. The current calculation shows that hydrogen bonds play a very important role in contributing to the total linear-and nonlinear optical properties of Na(2)SeO(4)-H(2)SeO(3)-H(2)O. Our results show that the coordination environments of the hydrogen bonds strongly affect their contributions to the optical response of the host crystal. Therefore, a successful selection of the excellent coordination environment of hydrogen bonds would help us to find good materials suitable for efficient second harmonic generation.

12

Novel inorganic hydrogen-bonded crystals with nonlinear optical properties

Baran J., Debrus S., May M., Ratajczak H.

Bulletin of the Polish Academy of Sciences. Chemistry

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2000

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Vol. 48, No. 2

113-116

EN

Four inorganic hydrogen-bonded crystals with second-order nonlinear properties have been discovered: K4LiH3(SO4)4, Na(2)SeO(4)o H(2)SeO(3) o H(2)O, Cs(1), (5)Li and NH4HSeO4.

13

Hydrogen-bonded organic solids with nonlinear optical properties

Ratajczak H., Debrus S., May M., Barycki J., Baran J.

Bulletin of the Polish Academy of Sciences. Chemistry

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2000

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Vol. 48, No. 3

189-192

EN

Nonlinear Optical Properties for eight organic crystals (1-acetyloamino-1-phenyl methylphosphonous, 1- aminoethylphosphonic acid, [N-benzylamino)methyl] phenylo phosphonic acid, hippuric acid (benzaminoacetic acid), (+)-bromosuccinic acid, L-lysine, L-histidine) have been determined by the powder method.