Calculated optical absorption of different perovskite phases

2015 ◽  
Vol 3 (23) ◽  
pp. 12343-12349 ◽  
Author(s):  
Ivano E. Castelli ◽  
Kristian S. Thygesen ◽  
Karsten W. Jacobsen
Keyword(s):  
Optical Properties ◽  
Optical Absorption ◽  
Solar Spectrum ◽  
Visible Part ◽  
Layered Perovskites

We present calculations of the optical properties of a set of around 80 oxides, oxynitrides, and organometal halide cubic and layered perovskites (Ruddlesden–Popper and Dion–Jacobson phases) with a bandgap in the visible part of the solar spectrum.

Variations in the optical properties of TiO2 with Pb doping using ab initio calculations

2021 ◽  
Author(s):  
Hamid Khan ◽  
Yaseen Iqbal ◽  
Matiullah Khan ◽  
S. N. Ahmad ◽  
Yi Zeng
Keyword(s):  
Optical Properties ◽  
Optical Absorption ◽  
Density Functional ◽  
Separation Efficiency ◽  
Computational Study ◽  
Visible Region ◽  
Solar Spectrum ◽  
High Rate ◽  
Practical Applications ◽  
Pb Doping

Titanium dioxide (TiO2) is one of the most promising photocatalysts for photoelectrochemical applications due to its high chemical as well as photochemical stability. Its efficiency in practical applications is limited due to its wide bandgap, a high rate of recombination of electron–hole pairs and the weak photo-carriers separation efficiency. In this computational study, a path was followed to find out the redshift of the TiO2 light absorption edge via lead (Pb) doping. The density functional theory (DFT) results revealed that the doped TiO2 bandgap was decreased to the lower edge (2.1 eV) in the visible region resulting in a relatively better optical absorption of the material. Furthermore, doped TiO2 was found to absorb a large part of the solar spectrum. The improvement in optical absorption resulted in good photo response. The calculated results also showed a redshift in optical properties produced through the doping of Pb in TiO2.

Optical Properties of Sputtered Silver Granular Films

2005 ◽  
Vol 480-481 ◽  
pp. 287-292 ◽  
Author(s):  
S.E. Paje ◽  
F. Teran ◽  
J.M. Riveiro ◽  
J. Llopis ◽  
M.A. García ◽  
...  
Keyword(s):  
Silver Nanoparticles ◽  
Optical Properties ◽  
Optical Absorption ◽  
Surface Morphology ◽  
Silver Clusters ◽  
Plasmon Excitation ◽  
Granular Films ◽  
Silver Films ◽  
Atomic Force ◽  
Atomic Force Micrographs

In this research we study optical absorption and morphology of silver films prepared with a sputtering method. Silver granular films are obtained on a glass substrate for films with thickness smaller than about 60 Å. Superficial silver clusters of around 100 nm in diameter are clearly seen in the atomic force micrographs. The absorption of these samples are characterized by plasmon excitation in the 450-650 nm spectral range, which differs from the known excitation of silver nanoparticles fabricated by different techniques. The optical absorption of silver granular films depend on sputtering conditions like substrate temperature or deposition rate and correlates with the surface morphology.

scholarly journals Tuning the optoelectronic properties of hematite with rhodium doping for photoelectrochemical water splitting using density functional theory approach

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
Abdur Rauf ◽  
Muhammad Adil ◽  
Shabeer Ahmad Mian ◽  
Gul Rahman ◽  
Ejaz Ahmed ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Optical Absorption ◽  
Water Splitting ◽  
Density Functional ◽  
Formation Energy ◽  
Visible Region ◽  
Photoelectrochemical Water Splitting ◽  
Theory Approach ◽  
Functional Theory

AbstractHematite (Fe2O3) is one of the best candidates for photoelectrochemical water splitting due to its abundance and suitable bandgap. However, its efficiency is mostly impeded due to the intrinsically low conductivity and poor light absorption. In this study, we targeted this intrinsic behavior to investigate the thermodynamic stability, photoconductivity and optical properties of rhodium doped hematite using density functional theory. The calculated formation energy of pristine and rhodium doped hematite was − 4.47 eV and − 5.34 eV respectively, suggesting that the doped material is thermodynamically more stable. The DFT results established that the bandgap of doped hematite narrowed down to the lower edge (1.61 eV) in the visible region which enhanced the optical absorption and photoconductivity of the material. Moreover, doped hematite has the ability to absorb a broad spectrum (250–800) nm. The enhanced optical absorption boosted the photocurrent and incident photon to current efficiency. The calculated results also showed that the incorporation of rhodium in hematite induced a redshift in optical properties.

scholarly journals Structural, Electronic, and Optical Properties of Group 6 Doped Anatase TiO2: A Theoretical Approach

2021 ◽  
Vol 11 (4) ◽  
pp. 1657
Author(s):  
Petros-Panagis Filippatos ◽  
Nikolaos Kelaidis ◽  
Maria Vasilopoulou ◽  
Dimitris Davazoglou ◽  
Alexander Chroneos
Keyword(s):  
Optical Properties ◽  
Solar Cells ◽  
Electron Transport ◽  
Density Functional ◽  
Perovskite Solar Cells ◽  
Solar Spectrum ◽  
Type Conductivity ◽  
Electronic And Optical Properties ◽  
Group 6 ◽  
Visible Wavelengths

Titania (TiO2) is a key material used as an electron transport in dye-sensitized and halide perovskite solar cells due to its intrinsic n-type conductivity, visible transparency, low-toxicity, and abundance. Moreover, it exhibits pronounced photocatalytic properties in the ultra-violet part of the solar spectrum. However, its wide bandgap (around 3.2 eV) reduces its photocatalytic activity in the visible wavelengths’ region and electron transport ability. One of the most efficient strategies to simultaneously decrease its bandgap value and increase its n-type conductivity is doping with appropriate elements. Here, we have investigated using the density functional theory (DFT), as well as the influence of chromium (Cr), molybdenum (Mo), and tungsten (W) doping on the structural, electronic, and optical properties of TiO2. We find that doping with group 6 elements positively impacts the above-mentioned properties and should be considered an appropriate method for photocatalystic applications. In addition to the pronounced reduction in the bandgap values, we also predict the formation of energy states inside the forbidden gap, in all the cases. These states are highly desirable for photocatalytic applications as they induce low energy transitions, thus increasing the oxide’s absorption within the visible. Still, they can be detrimental to solar cells’ performance, as they constitute trap sites for photogenerated charge carriers.

scholarly journals Comparative Study on Electronic Structure and Optical Properties of α-Fe2O3, Ag/α-Fe2O3 and S/α-Fe2O3

Metals ◽  
2021 ◽  
Vol 11 (3) ◽  
pp. 424
Author(s):  
Cuihua Zhao ◽  
Baishi Li ◽  
Xi Zhou ◽  
Jianhua Chen ◽  
Hongqun Tang
Keyword(s):  
Optical Properties ◽  
Optical Absorption ◽  
Electronic Structures ◽  
Density Functional ◽  
Peak Strength ◽  
Visible Range ◽  
High Symmetry ◽  
Functional Theory ◽  
Optical Absorption Peak ◽  
Calculation Results

The electronic structures and optical properties of pure, Ag-doped and S-doped α-Fe2O3 were studied using density functional theory (DFT). The calculation results show that the structure of α-Fe2O3 crystal changes after Ag and S doping, which leads to the different points of the high symmetry of Ag-doped and S-doped α-Fe2O3 with that of pure α-Fe2O3 in the energy band, as well as different Brillouin paths. In addition, the band gap of α-Fe2O3 becomes smaller after Ag and S doping, and the optical absorption peak shifts slightly toward the short wavelength, with the increased peak strength of S/α-Fe2O3 and the decreased peak strength of Ag/α-Fe2O3. However, the optical absorption in the visible range is enhanced after Ag and S doping compared with that of pure α-Fe2O3 when the wavelength is greater than 380 nm, and the optical absorption of S-doped α-Fe2O3 is stronger than that of Ag-doped α-Fe2O3.

scholarly journals Numerical Simulation on Spatial-Frequency Domain Imaging for Estimating Optical Absorption and Scattering Properties of Two-Layered Horticultural Products

2021 ◽  
Vol 11 (2) ◽  
pp. 617
Author(s):  
Dong Hu ◽  
Yuping Huang ◽  
Qiang Zhang ◽  
Lijian Yao ◽  
Zidong Yang ◽  
...  
Keyword(s):  
Optical Properties ◽  
Optical Property ◽  
Optical Absorption ◽  
Spatial Frequency ◽  
Estimation Accuracy ◽  
Property Estimation ◽  
Spatial Frequencies ◽  
Stepwise Method ◽  
Horticultural Products ◽  
Layered Samples

Spatial-frequency domain imaging (SFDI) is a wide-field, noncontact, and label-free imaging modality that is currently being explored as a new means for estimating optical absorption and scattering properties of two-layered turbid materials. The accuracy of SFDI for optical property estimation, however, depends on light transfer model and inverse algorithm. This study was therefore aimed at providing theoretical analyses of the diffusion model and inverse algorithm through numerical simulation, so as to evaluate the potential for estimating optical absorption and reduced scattering coefficients of two-layered horticultural products. The effect of varying optical properties on reflectance prediction was first simulated, which indicated that there is good separation in diffuse reflectance over a large range of spatial frequencies for different reduced scattering values in the top layer, whereas there is less separation in diffuse reflectance for different values of absorption in the top layer, and even less separation for optical properties in the bottom layer. To implement the nonlinear least-square method for extracting the optical properties of two-layered samples from Monte Carlo-generated reflectance, five curve fitting strategies with different constrained parameters were conducted and compared. The results confirmed that estimation accuracy improved as fewer variables were to be estimated each time. A stepwise method was thus suggested for estimating optical properties of two-layered samples. Four factors influencing optical property estimation of the top layer, which is the basis for accurately implementing the stepwise method, were investigated by generating absolute error contour maps. Finally, the relationship between light penetration depth and spatial frequency was studied. The results showed that penetration depth decreased with the increased spatial frequency and also optical properties, suggesting that appropriate selection of spatial frequencies for a stepwise method to estimate optical properties from two-layered samples provides potential for estimation accuracy improvement. This work lays a foundation for improving optical property estimation of two-layered horticultural products using SFDI.

LINEAR AND NONLINEAR INTERSUBBAND OPTICAL ABSORPTION OF FINITE AND INFINITE SEMI-PARABOLIC QUANTUM WELLS

2011 ◽  
Vol 25 (07) ◽  
pp. 497-507 ◽  
Author(s):  
M. J. KARIMI ◽  
A. KESHAVARZ ◽  
A. POOSTFORUSH
Keyword(s):  
Refractive Index ◽  
Optical Properties ◽  
Optical Absorption ◽  
Quantum Well ◽  
Quantum Wells ◽  
Resonant Peak ◽  
Energy Eigenvalues ◽  
Finite Case ◽  
Infinite Case ◽  
Index Changes

In this work, the optical absorption coefficients and the refractive index changes for the infinite and finite semi-parabolic quantum well are calculated. Numerical calculations are performed for typical GaAs / Al x Ga 1-x As semi-parabolic quantum well. The energy eigenvalues and eigenfunctions of these systems are calculated numerically. Optical properties are obtained using the compact density matrix approach. Results show that the energy eigenvalues and the matrix elements of the infinite and finite cases are different. The calculations reveal that the resonant peaks of the optical properties of the finite case occur at lower values of the incident photon energy with respect to the infinite case. Results indicate that the maximum value of the refractive index changes for the finite case are greater than that of the infinite case. Our calculations also show that in contrast to the infinite case, the resonant peak value of the total absorption coefficient in the case of the finite well is a non-monotonic function of the semi-parabolic confinement frequency.

Optical properties of orthorhombic germanium selenide: an anisotropic layered semiconductor promising for optoelectronic applications

2021 ◽  
Author(s):  
Agata Karolina Tołłoczko ◽  
Szymon J. Zelewski ◽  
Michał Błaszczak ◽  
Tomasz Woźniak ◽  
Anna Siudzińska ◽  
...  
Keyword(s):  
Optical Properties ◽  
Optical Absorption ◽  
Van Der Waals ◽  
Group Iv ◽  
Black Phosphorus ◽  
Layered Semiconductor ◽  
Germanium Selenide ◽  
Optoelectronic Applications ◽  
High Optical Absorption

Group-IV monochalcogenides, such as germanium selenide (GeSe) are strongly anisotropic semiconducting van der Waals crystals isoelectronic to black phosphorus, with superior stability in air conditions. High optical absorption, good conductivity,...

Mechanical, electronic and optical properties of novel B2P6 monolayer: ultrahigh carrier mobility and strong optical absorption

2021 ◽  
Author(s):  
Kai Ren ◽  
Huabing Shu ◽  
Wenyi Huo ◽  
Zhen Cui ◽  
Jin Yu ◽  
...  
Keyword(s):  
Optical Properties ◽  
Optical Absorption ◽  
Carrier Mobility ◽  
2D Materials ◽  
Two Dimensional ◽  
Electronic And Optical Properties ◽  
High Carrier Mobility ◽  
High Carrier

Two-dimensional (2D) materials with moderate bandgap and high carrier mobility are decent for the applications in the optoelectronics. In this work, we present a systematically investigation of the mechanical, electronic...

Reversible Changes in the Electronic and Optical Properties of Micro-Crystalline ln2O 3-x: A Comparison with Amorphous In2O3-x

1996 ◽  
Vol 426 ◽  
Author(s):  
B. Pashmakov ◽  
H. Fritzsche ◽  
B. Claflin
Keyword(s):  
Optical Properties ◽  
Optical Absorption ◽  
Absorption Coefficient ◽  
Ultraviolet Light ◽  
Indium Oxide ◽  
Electrical Conductance ◽  
Inert Gas ◽  
Optical Absorption Coefficient ◽  
Electronic And Optical Properties

AbstractThe electrical conductance and optical absorption coefficient of microcrystalline indium oxide (c – In2 O 3-x ) can be changed reversibly by several orders of magnitude by photoreduction and reoxidation. Photoreduction is achieved by exposure to ultraviolet light hv ≥ 3.5eV in vacuum or an inert gas. The effects are similar to those previously observed in amorphous In2 O3-x

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