scholarly journals Structural, Spectroscopic and Optical Properties of Monohydrated Adenine: A Theoretical Study

2016 ◽  
Vol 64 (2) ◽  
pp. 157-161
Author(s):  
M Alauddin ◽  
MM Islam ◽  
MA Aziz
Keyword(s):  
Optical Properties ◽  
Band Gap ◽  
Theoretical Study ◽  
Minimum Energy ◽  
Band Gap Energy ◽  
Gap Energy ◽  
B3lyp Level ◽  
A Minor ◽  
Homo Lumo ◽  
Hydrogen Bonded

The structural, spectroscopic (IR, NMR and UV-Vis), electronic and optical properties of monohydrated adenine (monohydrated 6-aminopurine, C5H5N5.H2O) are investigated theoretically using DFT/B3LYP level of theory. Three minimum energy structures have been identified for monohydrated of adenine where H2O molecule is doubly hydrogen bonded with adenine.1H NMR analysis shows that the protons which are hydrogen bonded become deshielded and chemical shift moves to the higher frequency region.Five IR active mode of vibrations were found at 3108, 3295, 3665, 3676 and 3719 cm-1 which are assigned as bonded -OH vibration of H2O, Bonded -NH vibration of NH2, Free -NH vibration of adenine (9 N), Free -NH vibration of NH2, Free -OH vibration of H2O, respectively and agree well with the available experimental results. The investigation of electronic properties shows that the HOMO-LUMO band gap energy of monohydrated adenine at B3LYP level is 5.15 eV. The major electronic transition (from HOMO to LUMO (83%) (π→π*)) occurs at 258 nm (4.80 eV) with a minor transition at 237 nm (5.23 eV). Theoretically it is observed that the HOMO-LUMO band gap energy is for monohydrated adenine is lower than that of adenine. Dhaka Univ. J. Sci. 64(2): 157-161, 2016 (July)

Modification of optical properties of PC-PBT/Cr2O3 and PC-PBT/CdS nanocomposites by gamma irradiation

2020 ◽  
Vol 92 (2) ◽  
pp. 20402
Author(s):  
Kaoutar Benthami ◽  
Mai ME. Barakat ◽  
Samir A. Nouh
Keyword(s):  
Refractive Index ◽  
Optical Properties ◽  
Band Gap ◽  
Color Difference ◽  
Band Gap Energy ◽  
Polybutylene Terephthalate ◽  
Γ Irradiation ◽  
Gap Energy ◽  
Vis Spectroscopy ◽  
Oxygen Atoms

Nanocomposite (NCP) films of polycarbonate-polybutylene terephthalate (PC-PBT) blend as a host material to Cr2O3 and CdS nanoparticles (NPs) were fabricated by both thermolysis and casting techniques. Samples from the PC-PBT/Cr2O3 and PC-PBT/CdS NCPs were irradiated using different doses (20–110 kGy) of γ radiation. The induced modifications in the optical properties of the γ irradiated NCPs have been studied as a function of γ dose using UV Vis spectroscopy and CIE color difference method. Optical dielectric loss and Tauc's model were used to estimate the optical band gaps of the NCP films and to identify the types of electronic transition. The value of optical band gap energy of PC-PBT/Cr2O3 NCP was reduced from 3.23 to 3.06 upon γ irradiation up to 110 kGy, while it decreased from 4.26 to 4.14 eV for PC-PBT/CdS NCP, indicating the growth of disordered phase in both NCPs. This was accompanied by a rise in the refractive index for both the PC-PBT/Cr2O3 and PC-PBT/CdS NCP films, leading to an enhancement in their isotropic nature. The Cr2O3 NPs were found to be more effective in changing the band gap energy and refractive index due to the presence of excess oxygen atoms that help with the oxygen atoms of the carbonyl group in increasing the chance of covalent bonds formation between the NPs and the PC-PBT blend. Moreover, the color intensity, ΔE has been computed; results show that both the two synthesized NCPs have a response to color alteration by γ irradiation, but the PC-PBT/Cr2O3 has a more response since the values of ΔE achieved a significant color difference >5 which is an acceptable match in commercial reproduction on printing presses. According to the resulting enhancement in the optical characteristics of the developed NCPs, they can be a suitable candidate as activate materials in optoelectronic devices, or shielding sheets for solar cells.

scholarly journals On the molecular modeling analyses of sodium carboxymethyl cellulose treated with acetic acid

2019 ◽  
Vol 8 (2) ◽  
pp. 553-557 ◽  
Keyword(s):  
Acetic Acid ◽  
Band Gap ◽  
Carboxymethyl Cellulose ◽  
Density Functional ◽  
Band Gap Energy ◽  
Sodium Carboxymethyl Cellulose ◽  
Functional Theory ◽  
Gap Energy ◽  
Model Molecule ◽  
Homo Lumo

Model molecules for sodium carboxymethyl cellulose (Na-CMC) (monomer), glycerol, acetic acid and Na-CMC-glycerol-acetic acid are optimized with Density Functional Theory (DFT) at B3LYP/3-21G*. For the optimized models, total dipole moment (TDM), the highest occupied and lowest unoccupied molecular orbitals (HOMO/LUMO band gap energy), and molecular electrostatic potentials (ESP) are calculated at the same method to give an explanation for the possibility of using Na-CMC-Glycerol-acetic acid model molecule in electrochemical devices, gas sensors and batteries. As a result of the substitution of Na-CMC with glycerol, TDM increased from 7.7141 Debye to 22.4942 Debye which is approximately equal to three times that of Na-CMC. However, HOMO/LUMO band gap energy decreased from 0.9040 eV to 0.5072 eV. After the addition of acetic acid to Na-CMC-glycerol model, TDM increased to24.7270 Debye and HOMO/LUMO band gap energy decreased to 0.4939 eV. Both TDM and HOMO/LUMO band gap energy values are improved by increasing the acetic acid units, where TDM became 25.3510 Debye and HOMO/LUMO band gap energy decreased to 0.3815 eV. The results of ESP indicated that the addition of glycerol and acetic acid to Na-CMC increased the electronegativity of Na-CMC which in turn enhanced its electronic properties.

scholarly journals Development of the Morphology and the Band Gap Energy of Co–Si Nanofibers by Inserting Zirconium and Titanium with Dual Anions Intercalation Process

2019 ◽  
Vol 9 (22) ◽  
pp. 4775 ◽  
Author(s):  
Osama Saber ◽  
Nagih M. Shaalan ◽  
Aya Osama ◽  
Adil Alshoaibi
Keyword(s):  
Optical Properties ◽  
Band Gap ◽  
Optical Materials ◽  
Band Gap Energy ◽  
Gap Energy ◽  
Intercalation Process ◽  
Trivalent Cations ◽  
Optical Applications ◽  
Double Hydroxides ◽  
First Time

The plate-like structure is the most familiar morphology for conventional layered double hydroxides (LDHs) in case their structures consist of divalent and trivalent cations in their layers. In this study, nanofibers and nanoneedles of Co–Si LDHs were prepared for the first time. By the inclusion of zirconium inside the nanolayers of LDH structures, their plates were formed and transformed to nanofibers. These nanofibers were modified by the insertion of titanium to build again plate-like morphology for the LDH structure. This morphology controlling was studied and explained by a dual anions intercalation process. The optical properties of Co–Si LDHs indicated that the incorporation of zirconium within their nanolayers decreased the band gap energy from 4.4 eV to 2.9 eV. Following the same behavior, the insertion of titanium besides zirconium within the nanolayers of Co–Si LDHs caused a further reduction in the band gap energy, which became 2.85 eV. Although there is no data for the optical properties of Co–Si LDHs in the literature, it is interesting to observe the low band gap energy for Co–Si LDHs to become more suitable for optical applications. These results concluded that the reduction of the band gap energy and the formation of nanofibers introduce new optical materials for developing and designing optical nanodevices.

Dressing of Mwcnts with TiO2 Nanoparticles Using Modified Microwave Method

2011 ◽  
Vol 364 ◽  
pp. 228-231 ◽  
Author(s):  
Mohammad Hafizuddin Haji Jumali ◽  
K. Mohamad Al Asfoor Firas ◽  
Shahidan Radiman ◽  
Akrajas Ali Umar
Keyword(s):  
Optical Properties ◽  
Band Gap ◽  
Absorption Spectra ◽  
Band Gap Energy ◽  
Microwave Method ◽  
Gap Energy ◽  
Vis Spectroscopy ◽  
Significant Change ◽  
Strong Attachment ◽  
Absorption Wavelength

Optical properties of TiO2 dressed on the surface of MWCNTs have been investigated. The samples were prepared using modified microwave method and characterized using TEM, XRD and UV-Vis spectroscopy. A clear interface between MWCNT and TiO2 indicated strong attachment between these two nanostructures. Significant change in absorption spectra proved the absorption wavelength and band gap energy of TiO2 nanostructures can be controlled via dressing of MWCNT.

scholarly journals Effect of Doping Concentration on the Optical Properties of Indium-Doped Gallium Arsenide Thin FILMS

2016 ◽  
Vol 40 (2) ◽  
pp. 179-186 ◽  
Author(s):  
Md Saiful Islam ◽  
Chitra Das ◽  
Mehnaz Sharmin ◽  
Kazi Md Amzad Hussain ◽  
Shamima Choudhury
Keyword(s):  
Thin Films ◽  
Optical Properties ◽  
Band Gap ◽  
Doping Concentration ◽  
High Vacuum ◽  
Band Gap Energy ◽  
Crystal Thickness ◽  
Thermal Evaporation Method ◽  
Gap Energy ◽  
Indium Doping

Effects of indium doping (concentration 0.2, 0.3 and 0.4%) on the optical properties of GaAs thin films were studied. Thin films of 600 nm were grown onto chemically and ultrasonically cleaned glass substrate by thermal evaporation method in high vacuum (~10-4 Pa) at 50°C fixed substrate temperature. The samples were annealed for 15 minutes at a fixed temperature of 200°C. The thicknesses of films were being measured in situ by a quartz crystal thickness monitor during deposition. The transmittance and reflectance data were found using UV-VIS-NIR spectrophotometer in the photon wavelength range of 310 ~ 2500 nm. These data were utilized to compute the absorption coefficient, refractive index, extinction co-efficient and band gap energy of the studied films. Here transmittance was found 78 for 0.2% indium doping concentration. The band gap energy decreased with the increase of doping concentration.Journal of Bangladesh Academy of Sciences, Vol. 40, No. 2, 179-186, 2016

The Optical Properties and Band Gap Energy of Nanocrystalline La0.4Sr0.6TiO3 Thin Films

2005 ◽  
Vol 88 (5) ◽  
pp. 1186-1189 ◽  
Author(s):  
Toshio Suzuki ◽  
Piotr Jasinski ◽  
Vladimir Petrovsky ◽  
Harlan U. Anderson
Keyword(s):  
Thin Films ◽  
Optical Properties ◽  
Band Gap ◽  
Band Gap Energy ◽  
Gap Energy

Effects of Nitrogen Doping on Optical Properties of Tungsten Oxide Thin Films

2012 ◽  
Vol 616-618 ◽  
pp. 1773-1777
Author(s):  
Xi Lian Sun ◽  
Hong Tao Cao
Keyword(s):  
Thin Films ◽  
Refractive Index ◽  
Optical Properties ◽  
Band Gap ◽  
Tungsten Oxide ◽  
Nitrogen Doping ◽  
Optical Band Gap ◽  
Band Gap Energy ◽  
Gap Energy ◽  
Tungsten Oxide Thin Films

In depositing nitrogen doped tungsten oxide thin films by using reactive dc pulsed magnetron sputtering process, nitrous oxide gas (N2O) was employed instead of nitrogen (N2) as the nitrogen dopant source. The nitrogen doping effect on the structural and optical properties of WO3 thin films was investigated by X-ray diffraction, transmission electron microscopy and UV-Vis spectroscopy. The thickness, refractive index and optical band gap energy of these films have been determined by analyzing the SE spectra using parameterized dispersion model. Morphological images reveal that the films are characterized by a hybrid structure comprising nanoparticles embeded in amorphous matrix and open channels between the agglomerated nanoparticles. Increasing nitrogen doping concentration is found to decrease the optical band gap energy and the refractive index. The reduced band gaps are associated with the N 2p orbital in the N-doped tungsten oxide films.

Optical Properties of PZT, PLZT, and PNZT Thin Films

1991 ◽  
Vol 243 ◽  
Author(s):  
Chien H. Peng ◽  
Jhing-Fang Chang ◽  
Seshu B. Desu
Keyword(s):  
Thin Films ◽  
Refractive Index ◽  
Optical Properties ◽  
Band Gap ◽  
Band Gap Energy ◽  
Gap Energy ◽  
Pzt Films ◽  
Direct Band ◽  
Band Transition ◽  
La Doped

AbstractOptical properties were investigated for undoped, La-doped, and Nd-doped Pb(ZrxTi1-x)O3 thin films deposited on sapphire substrates by metalorganic decomposition (MOD) process. Refractive index and extinction coefficient of these films were calculated from transmission spectra in the wavelength range of 300 to 2000 nm. The packing densities of these films were calculated from the refractive index data by using the effective medium approximation. Band gap energies of these films were also reported under the assumption of direct band-to-band transition. The refractive index and band gap energy of PZT films showed a linear dependence on Zr/Ti ratio. The refractive index decreased, while the band gap energy increased with increasing zirconium content. It was also found that both La-doped and Nd-doped PZT films had higher refractive indices than those of undoped PZT films with the same Zr/Ti ratio (50/50).

scholarly journals New chromophores based on combination of ethylenedioxythiophene and carbazole fragments: synthesis and optoelectronic properties

2016 ◽  
Vol 4 (1) ◽  
Author(s):  
A.N. Bakiev ◽  
O.A. Mayorova ◽  
A.A. Gorbunov ◽  
I.V. Lunegov ◽  
E.V. Shklyaeva ◽  
...  
Keyword(s):  
Band Gap ◽  
Visible Spectrum ◽  
Band Gap Energy ◽  
Gap Energy ◽  
Good Solubility ◽  
Film Forming ◽  
Photovoltaic Applications ◽  
Key Steps ◽  
Homo Lumo ◽  
Stokes Shifts

AbstractTwo new D-π-A chromophores composed of an electron-donating carbazole unit linked through π- bridges, bearing 3,4-ethylenedioxythiophene (EDOT) moiety, with an electron withdrawing dicyanovinyl group (DCV) were successfully synthesized involving Suzuki or Heck cross-coupling and Knöevenagel reactions as the key steps. The obtained compounds absorb light over a broad spectral range, including the visible spectrum. The HOMO/LUMO energies and band gap energy values (Eg) were calculated on the basis of the experimental optical and electrochemical data: HOMO, LUMO, Eg (eV), −5.51, −3.14, 2.37 (4), −5.34, −3.14, 2.20 (7). The presence of the HC=CH unit in compound 7 resulted in the increase of the HOMO energy level, the decrease of a band gap value and red shifts of the absorption and emission bands in comparison with those of 4. Large Stokes shifts and broadband luminescence inherent to both chromophores suggest their use as materials for luminescent solar collectors (LSCs). The obtained compounds demonstrated good solubility and suitable thin-film forming properties. For this reason, they may be suitable for solution-processable photovoltaic applications.

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