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Optical Characteristics of Zinc Oxide Films on Glass Substrates
摘要： An algorithm is developed for solving the inverse problem of multiangular spectrophotometry of a layer on a plane-parallel substrate of finite thickness using s- and p-polarized waves. It allows the dispersive properties of the layer and substrate to be studied both far from and in the vicinity of the resonant wavelengths. The dispersive properties of layers of pure and Al-doped ZnO on glass substrates are investigated using it. It is shown that doping shifts the absorption band maximum to shorter wavelength and decreases the refractive index of the material. The applicability limits of known approximate expressions for determining the spectral dependence of the absorption coefficient of a layer from spectrophotometric data are estimated.
关键词： band gap,refractive index and absorption coefficient,multiangular spectrophotometry,ZnO
更新于2025-09-23 15:22:29
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Stability, Electronic and Magnetic Properties of Rare Earth (Eu, Tm) Implanted InGaN
摘要： The electronic structure and magnetic behavior of InGaN:RE (RE = Eu, Tm) have been studied by using scalar relativistic full-potential linear augmented-plane-wave plus local orbital (FPLAPW + lo) calculations with LSDA+U approximation. Band structure and density of states are analyzed. It appears that the In-site is the preferred site for doping InGaN alloy with rares earth (Eu, Tm) from the formation energy. Our study reveals that these materials are semiconductors with a direct band gap of 1.2345 eV and 1.3657 eV for InGaN:Eu and InGaN:Tm respectively. The total energy of the FM phase is lower than the AFM total energy; this confirms the fact that the ground state at zero temperature is ferromagnetic. A small-induced magnetic moment on other nonmagnetic atoms (Ga, In, and N) and the total magnetic moment of these compounds is mainly due to RE-4f states.
关键词： InGaN alloy,Europium,DMS,Direct band gap,Thulium
更新于2025-09-23 15:22:29
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Optical Band Gap, Local Work Function and Field Emission Properties of MBE Grown β-MoO3 Nanoribbons
摘要： Monoclinic molybdenum trioxide (β-MoO3) nanostructures (shaped like nanoribbons: NRs) were grown on Si(100), Si(5512) and fluorine-doped tin oxide (FTO) by molecular beam epitaxy (MBE) technique under ultra-high vacuum (UHV) conditions. The dependence of substrate conditions and the effective thickness of MoO3 films on the morphology of nanostructures and their structural aspects were reported. The electron microscopy measurements show that the length and the aspect ratio of nanostructures increased by, 260% without any significant change in the width for a change in effective thickness from 5 nm to 30 nm. NRs are grown along <011> for all the effective thickness of MoO3 films. Similarly, when we increased the film thickness from 5 nm to 30 nm, the optical band gap decreased from 3.38± 0.01eV to 3.17± 0.01eV and the local work function increased from 5.397 ± 0.025 eV to 5.757 ± 0.030 eV. Field emission turn-on field decreased from 3.58 V/μm for 10-μA/cm2 to 2.5 V/μm and field enhancement factor increased from 1.1×104 to 5.9×104 for effective thickness variation of 5 nm to 30 nm β-MoO3 structures. The β-MoO3 nanostructures found to be much better than the α-MoO3 nanostructures due to low work function, low turn on field and high field enhancement factor, and are expected to be useful applications.
关键词： β-MoO3 nanostructures,Field emission and Kelvin probe force microscopy (KPFM),Optical band gap,Molecular beam epitaxy (MBE),Electron microscopy
更新于2025-09-23 15:22:29
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Enhancement of monolayer SnSe light absorption by strain engineering: A DFT calculation
摘要： Strain effects on the electronic and optical properties of monolayer SnSe is studied by APW + lo method in DFT framework. The applied strains cause direct-indirect transition of SnSe band gap which is mainly constructed by s/p hybridization. The armchair εac and zigzag εzz reduce the unstrained band gap of 1.05 eV down to 0 eV at 12% compression, but at 12% tension, the band gap decreases to 0.726–0.804 eV. The band gap always increases under biaxial strain εb at at 12% compression to 12% tension. We observe an enhancement of real ε1(ω) and imaginary ε2(ω) parts of dielectric function by 14% ? 30% of magnitude, wider peak distribution to infrared and ultra-violet regions, and appearance of new peaks in the ε1(ω) and ε2(ω) spectrums. As a consequence, the light absorption α(ω) is significantly enhanced in the ultra-violet region and the absorption even starts at lower energy at infrared region.
关键词： Strain,Optical properties,Electronic band structure,First-principles,Monolayer SnSe
更新于2025-09-23 15:22:29
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Elastic and optoelectronic properties of CaTa2O6 compounds: Cubic and orthorhombic phases
摘要： Using first principles density functional theory (DFT) simulations, the structural, electronic, optical and elastic properties of CaTa2O6 oxide for cubic and orthorhombic phases are studied by highly accurate (FP-LAPW) method within the GGA + U approximation. The calculated lattice parameters are consistent with available experimental data. The electronic band structure calculations have shown that the band gaps in CaTa2O6 are equal to 3.08 eV and 4.40 eV for the cubic and orthorhombic structures, respectively. For both the phases the main optical properties, e.g., absorption coefficient, dielectric constant, energy loss function, and reflectivity, refractive index, and extinction coefficient are calculated and discussed in detail in the spectral range 0-14 eV. Cubic and orthorhombic phases exhibit significantly different optical characteristics. The electronic bonding characters of CaTa2O6 with different symmetries are explored via charge density distribution mapping. Strong covalent bonding character dominates in both the phases of CaTa2O6. Elastic properties of CaTa2O6 for cubic and orthorhombic phases are also investigated. The stress strain method is used for the determination of elastic constants in both the phases. The bulk modulus, shear modulus, Young’s modulus, along with the important elastic anisotropy factors and Poisson’s ratio are studied in detail.
关键词： First principles density functional theory,GGA+U approximation,FP-LAPW method,Optical constants,Electronic band structure,electro technical materials
更新于2025-09-23 15:22:29
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Effect of Ni substitution on the structural and optical properties of SrZr1-xNixO3 (0.05≤x≤0.20) perovskites
摘要： Ni2+ substituted SrZr1-xNixO3 (x = 0.05, 0.10, 0.15, 0.20) perovskites are synthesized by the solid-state reaction method. Their structural, morphological and optical properties are characterized using X-ray diffraction (XRD), scanning electron microscopy with attached energy dispersive spectroscopy (SEM-EDS), UV-Visible (UV-Vis) and photoluminescence spectroscopy (PL). The XRD patterns of all the samples show the formation of a single phase, i.e. orthorhombic phase, which is further confirmed by Rietveld refinement. Structural ordering increases with an increase in the concentration of Ni2+ substitution with an increase in the mean crystallite size. The optical band gap of all the samples is in the insulating range, i.e., around 5 eV. The intensity of the PL spectra decreases with substitution concentration due to the quenching effect.
关键词： Rietveld refinement,Photoluminescence,Band gap,Perovskite structure
更新于2025-09-23 15:22:29
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Design of a six-band terahertz metamaterial absorber for temperature sensing application
摘要： We present a simple design of a six-band terahertz metamaterial absorber (MMA). The unit-cell of the MMA consists of a metallic cross-cave-patch (CCP) structure and an InSb dielectric spacing layer stands on a ground-plane. The permittivity of the InSb dielectric layer can be adjusted efficiently by the variation of external temperature. The numerical simulation results show that the MMA has six distinct absorption peaks from 0.4 THz to 2.2 THz, and the absorption peak frequencies can be tuned easily by changing the external temperature. The surface current distributions of the top layer and back layer of the unit-cell structure are studied to better understand the physical mechanism of the proposed MMA. The six-band strong absorption of the MMA is originated from the excitations of high-order magnetic resonance. In addition, the sensitivity S is investigated to explore temperature sensing performance of the device, and the value of S is 10.3 GHz/K, 8.1 GHz/K, 6.7 GHz/K, 6.4 GHz/K, 5.5 GHz/K and 5.4 GHz/K, respectively. The design of the MMA could find potential applications in temperature sensing or other optoelectronic related areas in terahertz region.
关键词： InSb,Terahertz metamaterial absorber,Temperature sensing,Six-band
更新于2025-09-23 15:22:29
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The effects of thermal annealing on the structural and electrical properties of Zinc Tin oxide thin films for transparent conducting electrode applications
摘要： The as-deposited and annealed Zinc tin oxide (Zn2SnO4) thin films were deposited by electron beam evaporation technique and were characterized for the structural, optical and electrical properties. The x-ray diffraction technique revealed the amorphous nature of as-deposited thin film while the films annealed at 400, 500 and 6000C in air were found to be polycrystalline. The phase change from amorphous to crystalline Zn2SnO4 results in the higher resistance as revealed by resistance versus temperature measurements. From the Hall Effect, the as deposited film shows the electron mobility and carrier concentrations (electron) equal to 33cm2/V.s and 8.361x 1017cm-3 respectively. The agglomeration of grains in annealed thin films are observed by Atomic Force Microscopy (AFM) technique.The peaks in Optical transmission spectra, observed by using the UV-Vis spectroscopy confirm the creation of sub levels between conduction band minimum and valence band maximum after annealing. The band gaps calculated by Tauc plot explore the possibility of shifting the Fermi level towards valence band maximum after thermal annealing.
关键词： Annealing temperature,Zn2SnO4,Band gap,Oxygen vacancies,Electron beam evaporation,TCOs
更新于2025-09-23 15:22:29
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Infrared Spectroscopy on Electronic Structures of Platinum-group Metal Pernitrides MN2 (M = Ru, Rh, Ir, and Pt)
摘要： The electronic structures of platinum-group metal pernitrides MN2 (M = Ru, Rh, Ir, and Pt) were investigated via synchrotron radiation infrared spectroscopy and first-principles calculations. Measured reflectance spectra of marcasite-type RuN2 and RhN2 showed Drude-like responses, approaching 1 as the photon energy was decreased, whereas reflectance of arsenopyrite-type IrN2 and pyrite-type PtN2 became ~0.3 in the low photon energy region with a few features. These findings agreed well with the predictions of the metallic nature of marcasite-type RuN2 and RhN2 and the semiconducting properties of arsenopyrite-type IrN2 and pyrite-type PtN2, respectively. The measured reflectance spectra were also reasonably consistent with the calculated optical responses. The band gaps of IrN2 and PtN2 were estimated to be 0.8 and 2.1 eV, respectively, via first-principles calculation with a modified Becke–Johnson (MBJ) potential for the exchange potential.
关键词： first-principles calculation,platinum-group metal pernitride,infrared reflectance spectra,valence band electronic structure
更新于2025-09-23 15:22:29
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Effect of Magnesium on Structural and Optical Properties of CaTiO3: A DFT Study
摘要： The electronic bandstructure, optical and structural properties of pure and Mg-doped CaTiO3 are calculated by using first-principle calculation which is based on the density functional theory. The effect of Mg-dopant on the properties of CaTiO3 perovskite explored by using ultra soft pseudo-potential (USP) and generalized gradient approximation (GGA). The incorporation of Mg at Ca site affected the electronic band structure of CaTiO3 meaningfully by introducing new gamma point. The incorporation of Mg increases the band gap from 1.84 eV to 1.92 eV. The partial density of states of pure CaTiO3 changed after doping cleared the effect of dopant on pure system. Optical properties of both the systems are examined which reveals that the absorption edge shifting from 2.1 eV to 2.5 eV indicates a blue shift whereas the refractive index also increases from 2 to 2.4 after doping. Thus Mg-doped CaTiO3 not only affect the optical properties of the system but also make it and appealing candidate for optical devices.
关键词： Refractive index,Doping,Density of states,Oxide Based Perovskite,Optical Properties,Band Gap
更新于2025-09-23 15:22:29