Ab-Initio Calculation of the Optical Properties of Silicon Quantum Wires

1996 ◽  
Vol 452 ◽  
Author(s):  
Stefano Ossicini ◽  
M. Biagini ◽  
C. M. Bertoni ◽  
G. Roma ◽  
O. Bisi
Keyword(s):  
Optical Properties ◽  
Ab Initio Calculation ◽  
Quantum Wires ◽  
Infrared Region ◽  
Band Gap Energy ◽  
Localized States ◽  
Visible Range ◽  
Porous Si ◽  
Gap Energy ◽  
Silicon Quantum Wires

AbstractWe studied the effect of H, O passivation and inter-wire interaction on the optical properties of nanoscale Si wires. We find that wires with diameters as small as 10–25 Å are active in the visible range. Inter-wire interaction leads to the presence of localized states which lower the band gap energy. The presence of dangling bonds generates broad features in the infrared region. O-Si bonds reduce the absorption threshold. These results are important for the discussions concerning absorption and luminescence in porous Si.

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.

Sol-gel growth of Ni doped CdS on glass substrates: effect of spin coating speed and dopant concentration

2020 ◽  
Vol 10 ◽  
Author(s):  
Atefeh Nazari Setayesh ◽  
Hassan Sedghi
Keyword(s):  
Thin Films ◽  
Optical Properties ◽  
Spin Coating ◽  
Optical Band Gap ◽  
Dopant Concentration ◽  
Rotation Speed ◽  
Sol Gel ◽  
Band Gap Energy ◽  
Gap Energy ◽  
Glass Substrates

Background: In this work, CdS thin films were synthesized by sol-gel method (spin coating technique) on glass substrates to investigate the optical behavior of the film. Methods: Different substrate spin coating speeds of 2400, 3000, 3600 rpm and different Ni dopant concentrations of 0 wt.%, 2.5 wt.%, 5 wt.%) were investigated. The optical properties of thin films such as refraction index, extinction coefficient, dielectric constant and optical band gap energy of the layers were discussed using spectroscopic ellipsometry method in the wavelength range of 300 to 900 nm. Results: It can be deduced that substrate rotation speed and dopant concentration has influenced the optical properties of thin films. By decreasing rotation speed of the substrate which results in films with more thicknesses, more optical interferences were appeared in the results. Conclusion: The samples doped with Ni comparing to pure ones have had more optical band gap energy.

scholarly journals Synthesis and Optical Properties of B-Mg co-Doped ZnO Nanoparticles

Coatings ◽  
2021 ◽  
Vol 11 (8) ◽  
pp. 882
Author(s):  
Yuechan Li ◽  
Yongli Li ◽  
An Xie
Keyword(s):  
Optical Properties ◽  
Zno Nanoparticles ◽  
Great Influence ◽  
Structure Study ◽  
Band Gap Energy ◽  
One Pot ◽  
Gap Energy ◽  
Doping Impurity ◽  
Shrinkage Effect ◽  
Co Doped

Doping impurity into ZnO is an effective and powerful technique to tailor structures and enhance its optical properties. In this work, Zn1−xMgxO and Zn1−x−yMgxByO nanoparticles (x = 0, 0.1, 0.2, 0.3, 0.4; y = 0, 0.02, 0.04) were synthesized via one-pot method. It shows that the Mg and B dopants has great influence on crystallinity and surface morphology of ZnO nanoparticles, without changing the wurtzite structure of ZnO. The band structure study indicates that the competition of Conductive Band (CB) shift, Burstein–Moss (B-M) shift and Shrinkage effect will cause the band gap energy change in ZnO.

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)

Synthesis,Surface Morphology, Optical Properties and Photocatalyst Activities of TiO2/ZnO/Fe2O3 Nanocomposites.

2020 ◽  
Author(s):  
Juliya Acha Parambil ◽  
Abdul Mujeeb V.M ◽  
S. Zh. Karazhanov ◽  
Jayaram Peediyekkal
Keyword(s):  
Methylene Blue ◽  
Optical Properties ◽  
Optical Band Gap ◽  
Band Gap Energy ◽  
Photoluminescence Intensity ◽  
Methylene Blue Degradation ◽  
Gap Energy ◽  
First Order ◽  
First Order Kinetics ◽  
Transition Surface

Abstract The photocatalytic degradation of methylene blue in aqueous solutions is enhanced significantly by formulating multiphase TiO2/ZnO/Fe2O3 nanocomposites. The photocatalytic activity of unary TiO2, binary TiO2/ZnO, and ternary TiO2/ZnO/Fe2O3 compounds are compared and reported. Using TiO2/ZnO/Fe2O3, methylene blue degradation became rapid and the reaction followed first-order kinetics. The consequences of the phase transition, surface features, and optical properties are compared and elucidated. The reduced photoluminescence intensity and decreased optical band gap energy in tertiary compounds impose higher degradation of methylene blue under irradiation.

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

Optical Properties of Nd Doped Lead Borotellurite Glass

2016 ◽  
Vol 846 ◽  
pp. 193-198 ◽  
Author(s):  
Azman Kasim ◽  
H. Azhan ◽  
S. Akmal Syamsyir ◽  
Mardhiah Abdullah ◽  
M.R.S. Nasuha
Keyword(s):  
Optical Properties ◽  
Room Temperature ◽  
Optical Band Gap ◽  
Band Gap Energy ◽  
Rare Earth Ions ◽  
Band Gaps ◽  
Refractive Indices ◽  
Excitation Wavelength ◽  
Gap Energy ◽  
Trivalent Rare Earth

Many trivalent rare earth ions such as Er3+, Tm3+, Ho3+, Pr3+ and Nd3+ were doped as absorption and emission centers in glass hosts. In this work, lead borotellurite (PBT) glass doped with neodymium ion (Nd3+) has been prepared and characterized by mean of their optical properties. The UV-Vis measurement has been carried out in order to determine the optical band gap energy, reflective indices and the polarizability. Optical absorption spectra of the glass samples are recorded in the range 400–900 nm at room temperature From the result, there are six significant absorption peaks that corresponds to 525 nm, 584 nm, 683 nm, 747 nm, 805 nm and 878 nm wavelength have been observed with the most predominant peak to be used as excitation wavelength is found centered at 584 nm. The energy band gaps as well as the refractive indices were found to vary from 2.50eV to 2.59eV and from 1.89 to 1.96 with mol% of Nd content respectively. Meanwhile, the polarizability shows a similar trend of results to refractive indices as it varies from 5.56 x 10-24 cm3 to 5.63 x 10-24 cm3. These results will be discussed further in details.

scholarly journals Optical Properties of Undoped and Indium-doped Tin Oxide Thin Films

2011 ◽  
Vol 35 (1) ◽  
pp. 99-111 ◽  
Author(s):  
Fatema Rezwana Chowdhury ◽  
Shamima Choudhury ◽  
Firoz Hasan ◽  
Tahmina Begum
Keyword(s):  
Thin Films ◽  
Band Gap ◽  
Tin Oxide ◽  
Optical Transmittance ◽  
Band Gap Energy ◽  
Visible Range ◽  
Absorption Region ◽  
Gap Energy ◽  
Glass Substrates ◽  
In Doping

Thin films of Tin Oxide (SnO2), having thickness of 200 nm, were formed on to glass substrates by thermal evaporation of high-purity SnO2 powder in vacuum at various substrate temperatures (TS), ranging between 25 and 200°C. SnO2 films with varying thickness were also prepared for a fixed TS = 100°C. Further, doping of SnO2 films with Indium (In) was accomplished through solid state diffusion process by successive deposition of SnO2 and In films and subsequent annealing at 200°C for 10 minutes. Both undoped and doped films were characterized optically by UV-VIS-NIR spectrophotometry in the photon wavelength ranging from 300 to 2500 nm. In the visible photon wavelength range, the average optical transmittance (T%) of the films with varying TS was found to be 85%. The maximum value of T % was found to be 89 % around the wavelength of 700nm. The variation of absorption coefficient with photon energy in the fundamental absorption region is the steepest for TS = 100°C. The sub-band gap (SBG) absorption is also minimum for this Ts. A fluctuating behavior of the band gap energy (Eg) with Ts is observed attaining the highest value of 3.59 eV for Ts = 100°C. The band gap energy increases with thickness but T% in the visible range decreases. The T% in the visible range varies inversely with indium doping, being highest for undoped films. The Eg increases upto 2 wt% In doping and gradually decreases for enhanced doping. It seems reasonable to conclude that In doping does not bring favorable optical characteristics. Undoped SnO2 films having thickness of 200 nm and formed at substrate temperature of 100°C yield essential acceptable properties for photovoltaic applications.DOI: http://dx.doi.org/10.3329/jbas.v35i1.7975Journal of Bangladesh Academy of Sciences, Vol.35, No.1, 99-111, 2011

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