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Effect of external stresses on the optical and electronic properties of potassium dihydrogen phosphate crystals
摘要： Potassium dihydrogen phosphate (KDP) has been extensively used in electro-optic switches and laser spectroscopy in modulating the frequency of laser radiation. When making refined optical KDP components for such applications, the external stresses in the manufacturing process can introduce changes in their optical and electronic properties. With the aid of the ab initio density functional theory analysis, this paper investigates the effect of stresses on the absorption coefficient, band gap, refractive index, dielectric function and Plasmon energy. It was found that the stress-induced variations in these properties are due to a change of KDP molecular structures. The microstructural changes induced by the uniaxial (along the <110> direction) or by the biaxial (<100> and <010> directions) or by the triaxial (<100>, <010> and <001> directions) tensile stresses bring about significant changes in the optical and electronic properties of KDP.
关键词： Density functional theory,Potassium dihydrogen phosphate,optical properties,stress
更新于2025-09-23 15:23:52
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Full waveform inversion based on inequality constraint for cross-hole radar
摘要： Cross-hole radar is an effective method for geophysical exploration of underground geological conditions. Besides cross-hole radar, some geological information can be obtained by other methods, such as preliminary geological survey, geologic drilling and long-distance geophysical prospecting. This information can work as priori information to help interpret cross-hole radar detection data. Full waveform inversion (FWI) is an advanced inversion method for cross-hole radar, having higher resolution than the ray tomography method. However, traditional FWI for cross-hole radar takes less advantage of the prior information. Therefore, the introduction of the priori information into FWI is worthy of in-depth study to improve information and improve the accuracy and stability of FWI. The reasonable value inversion quality. Here we use a special penalty function to impose inequality constraint on the objective function, and then calculate a new update step length value different from the traditional FWI. We use this method to introduce the priori range of weight coefficients is discussed, which can control the strength of inequality constraint. Several inversion examples are designed to validate the effect of this improved FWI method. The inversion examples for synthetic and field data show that FWI based on inequality constraint for cross-hole radar has better inversion effect than the traditional FWI. To a certain extent, the introduction of inequality constraint can constrain inversion process, improve the inversion stability and provide higher precision inversion results.
关键词： Inequality constraint,Inverse theory,Cross-hole radar,Full waveform inversion,Priori information
更新于2025-09-23 15:23:52
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Vectorial perturbation theory for axisymmetric whispering gallery resonators
摘要： We propose a vectorial perturbation theory for axially symmetric, generally nonspherical whispering gallery resonators made of isotropic and anisotropic optical materials. It is based on analysis of the leading terms in the coupled equations for independent light-field components, as derived from Maxwell's equations, and true boundary conditions. Strong localization of the whispering gallery modes (WGMs) near the resonator rim, controlled by the azimuth modal number m, is the main prerequisite for our analysis. The theory gives high-precision expressions for the WGM frequencies and modal functions, including the evanescent effects. One of important applications of the theory is analysis of anticrossings of the WGM resonances in anisotropic resonators detected in experiments. Simple relations for the frequency avoidance gaps during the anticrossings are derived and compared with experimental data obtained in lithium-niobate-based WGM resonators. We show also that the vectorial effects substantially restrict the field of applicability of the scalar WGM models.
关键词： frequency avoidance gaps,whispering gallery resonators,anisotropic materials,vectorial perturbation theory,anticrossings
更新于2025-09-23 15:23:52
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Comparative study of Sm3+ ions doped phosphate based oxide and oxy-fluoride glasses for solid state lighting applications
摘要： The physical and luminescent properties of Sm3+-doped oxide and oxy-fluoride phosphate glasses were investigated. The glass samples with chemical composition of 69P2O5-10BaO-10ZnO-10Gd2O3-1Sm2O3 and 69P2O5-10BaO-10ZnO-10GdF3-1Sm2O3 were prepared by conventional melt quenching technique. The prepared glass samples were characterized with density, molar volume, refractive index, FTIR, UV-Vis-NIR, photoluminescence, radio luminescence, decay time profile, and CIE diagram. The density and refractive index of the oxide glass have higher values as compared to the oxy-fluoride glass. The FTIR spectra show the reduction of O-H group in oxy-fluoride glass. The characteristic peaks of Sm3+ are observed at 360, 372, 402, 438, 419, 473, 944, 1077, 1227, 1373, 1474, 1529 and1585 nm in UV-VIS-NIR spectra. These peaks are related respectively to the transitions from ground state 6H5/2 to 4D3/2, 6P7/2, 6P3/2, 4I11/2, 6F11/2, 6F9/2, 6F7/2, 6F5/2, 6F3/2, 6H15/2 and 6F1/2 excited states. From photoluminescence and radio-luminescence it is observed that the oxy-fluoride glass samples show better emission intensity than the oxide glass. The Judd-Ofelt theory (J-O theory) was used to find J-O intensity ?λ (λ=2,4 and 6) parameters and radiative properties such as transition probability, stimulated emission cross section and branching ratios for titled glasses. The trend observed in the J-O parameters is ?4 >?2 >?6. The transition probability, emission cross section and branching ratio have the highest values for the 4G5/2→6H7/2 transition. The CIE coordinates of the prepared glass samples are positioned in the orange region and the CCT value is 3776.105 for oxide and oxyfluoride glass. The oxy-fluoride glass has shorter decay time as compared to the oxide glass and it is recorded to be 1.62 and 1.32 ms for oxide and oxy-fluoride respectively. According to the results obtained in this work, it is obvious that these glass samples can be good candidate materials for producing cool orange light.
关键词： Judd-Ofelt theory,Oxy-fluoride glass,Rare earths,Photoluminescence,CIE coordinates
更新于2025-09-23 15:23:52
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[IEEE 2018 IEEE Third Ecuador Technical Chapters Meeting (ETCM) - Cuenca, Ecuador (2018.10.15-2018.10.19)] 2018 IEEE Third Ecuador Technical Chapters Meeting (ETCM) - Renewable Energy Source P-V conected to the grid through Shunt Active Power Filter based in P-Q theory
摘要： This paper presents the design and simulation of an active power filter (APF) supported by a PV plant. The system can operate in three different modes: APF, APF+PV and APF+PV+Px, which means the system functions as APF extracting the necessary energy to compensate harmonics and unbalances entirely from the grid, the second mode means that this energy is extracted from the PV, and the last mode allows to use all the power available in the PV system to feed the load, support the APF and to export PV energy to the grid. The system includes a PV generator, a DC/DC converter controlled with MPPT, and a voltage source converter (VSC) acting as APF. P-Q Theory algorithm is used to control the APF. The system is simulated on MATLAB/Simscape Power Systems toolbox on three scenarios.
关键词： PQ theory,photovoltaic(PV),power quality,Active power filter
更新于2025-09-23 15:23:52
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Synthesis, characterization and photophysical properties of a new class of pyrene substituted 1,3,4-oxadiazole derivatives
摘要： We have designed and synthesized a series of a new class of pyrene substituted 1,3,4- oxadiazole derivatives (abbreviated as 3(a-e)) through palladium catalyzed Suzuki-Miyaura cross coupling reaction. The chemical structures of the probes were characterized by using analytical techniques namely 1H NMR, 13C NMR, FT-IR and GC-MS. The novel bipolar molecules consist of pyrene as an electron donor unit (D) and electron-deficient 1,3,4-oxadiazole as an acceptor unit (A) linked via extending π conjugation through a phenyl spacer with para linkages (D-π-A). Intramolecular charge transfer is improved by structure-property relationship. The detailed photophysical/solvatochromic properties of newly synthesized derivatives have been studied employing steady state spectroscopic techniques. The photophysical studies revealed that compounds emit strong indigo-blue fluorescence and efficient blue emission extending into blue-green in solid phase with high quantum yields. Thermal and morphological stabilities of the derivatives were studied employing DSC and TGA measurements. In addition, density functional theory (DFT) computations have been carried out to demonstrate various intramolecular interactions that cause the stabilization of the compound leading to its optoelectronic applications. The highest occupied molecular orbital energy (HOMOs), lowest unoccupied molecular orbital energy (LUMOs), the energy bandgap, chemical hardness (η), softness (δ), electronegativity (χ) and chemical potential (μ) were computed with the help of frontier molecular orbitals. The results were compared and discussed with the experimental results. The results demonstrate that the novel pyrene containing oxadiazole derivatives could be used as small organic molecules for multifunctional organic light-emitting devices (OLED)/optoelectronic devices.
关键词： Intramolecular charge transfer (ICT),1,3,4-Oxadiazole,Quantum yield,Pyrene,Density functional theory
更新于2025-09-23 15:23:52
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Unusual pressure-induced electronic structure evolution in organometal halide perovskite predicted from first-principles
摘要： Pressure has been demonstrated to be an effective parameter to alter the atomic and electronic structures of materials. By using the first-principles calculations based on density functional theory (DFT), we systematically investigated the changes in the atomic and electronic structures of the cubic MAPbI3 phase under pressures. It is found that the band gap of the compressed cubic MAPbI3 structure exhibits a remarkable redshift to 1.114/1.380 eV in DFT/HSE-SOC calculation under a mild pressure of 2.772 GPa, and subsequently shows a widening at higher pressures until ~20 GPa. As the pressure further increases, the band gap closes at ~80 GPa. Detailed structural and electronic characteristic analyses indicate that the band gap of the cubic MAPbI3 structure is determined by two competing effects: the lattice contraction decreases its band gap while the PbI6 octahedral tilting increases it. Given that, pressure can be a powerful tool to help understanding the optoelectronic properties of perovskite materials.
关键词： Density functional theory,Pressure,Organometal halide perovskite,Electronic structure
更新于2025-09-23 15:23:52
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An Efficient Technique using Modified p-q Theory for Controlling Power Flow in a Single-Stage Single-Phase Grid-Connected PV System
摘要： In this paper, an efficient power conditioning unit (PCU) is presented for a single-phase grid-connected photovoltaic system (GCPVS) incorporating both maximum power-point tracking (MPPT) and current control algorithms in a single-stage. Modified p-q theory is applied to derive the reference signal for a hysteresis band current (HBC) controller so that independently the active and reactive power sharing between the photovoltaic (PV) system and the grid can be controlled. Enhanced stability during the internal dynamics, caused by the variations in PV generation and load conditions, is the prime aspect of the controller. The performance of the proposed p-q theory correlated HBC controller is evaluated against tracking of maximum PV power and compensation of load reactive power under the changeable atmospheric and load conditions, and also compared with the widely used conventional proportional resonant (PR) controller to justify superiority. Simulation and experiment are carried-out under variable weather and different load conditions to validate acceptability of the proposed control scheme.
关键词： modified p-q theory,Single-stage,hysteresis band current (HBC) controller,grid-connected photovoltaic system (GCPVS),power flow controlling
更新于2025-09-23 15:23:52
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Ab initio calculation of antimony sulphide nanowire
摘要： We have performed first-principles calculations on orthorhombic antimony sulphide (Sb2S3) nanowire using full-potential linearized augmented plane wave (FP-LAPW) method based on the density-functional theory (DFT) as implemented in WIEN2k package to investigate the electronic and optical properties. Engel–Vosko generalized gradient approximation (EV-GGA) is used as exchange-correlation functional. The nanowire is simulated in the [001] direction with vacuum in two directions using supercell method. The results are compared with Sb2S3 bulk in our pervious calculation. We have found that the electronic and optical properties significantly change in Sb2S3 nanowire. The density of state (DOS) for Sb2S3 nanowire calculated is higher than bulk Sb2S3 and from the electronic band structure, the indirect band gap is about 0.12 eV where this value is much lower than Sb2S3 bulk. However, this value is much lower than experimental value. The optical properties including absorption coefficient, reflectivity, refractive index and energy loss function are derived from the calculated complex dielectric for photon energy up to 20 eV to understand the optical behavior of Sb2S3 in one-dimensional (1-D) nanostructure. From analysis, the optical response of Sb2S3 nanowire demonstrate quite interesting optical behavior for one-dimension (1-D) nanostructure. The absorption coefficient for Sb2S3 nanowire is considerably higher in visible light range than Sb2S3 bulk.
关键词： optical properties,Antimony Sulphide,Density Functional Theory,LAPW,nanowire,electronic structure
更新于2025-09-23 15:23:52
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How doping configuration affects electron transport in monolayer zigzag graphene nanoribbon
摘要： The electrical conductance of hybrid monolayer graphene/h-BN ribbon with zigzag edges is numerically investigated using density functional theory. Our findings reveal that transmission of graphene/h-BN hybrid structure is sensitive to the arrangement of its component. The result also shows that replacing carbon atoms with boron and nitrogen totally reduces the transmission. Three different arrangement of BN domains have been investigated: replacing carbon atoms with boron and nitrogen in the transport direction, perpendicular to the transport direction and diagonal direction. We find that combination of many factors such as edge effect, additional charge carrier, interface of BN and carbon domains can alter transmission significantly.
关键词： Density functional theory,Doping configuration,Graphene/h-BN hybrid,Electronic transport
更新于2025-09-23 15:23:52