Electronic Absorption Research Articles

Conservative numerical algorithm for simulating thermoelectrical semiconductor device with unconditional optimal convergence analysis

We propose conservative type numerical method to simulate thermoelectrical semiconductor device problem, in which mixed finite element method used for electric potential equation, conservative characteristic finite element method for electron and hole concentration equations, and standard finite element method for heat conduction equation. By temporal-spatial error splitting argument, the optimal error estimates without certain time step restriction are derived, and low order convergence rate of electrostatic potential and electric field intensity will not affect the accuracy of the electron, hole density and temperature. Numerical tests are performed to validate the theoretical results and application performance of the given method.

An analytical I-V model of SiC double-gate junctionless MOSFETs

Silicon carbide(SiC) double gate junctionless metal oxide semiconductor field-effect transistors(DG JL MOSFETs) have attracted significant attention due to their ideal high temperature characteristics and radiation resistance. Therefore, it is meaningful to exploit an I-V model for SiC DG JL MOSFETs. In this article, we make a linear approximation to describe the relationship between the surface mobile charge density and the surface electron concentration of the device. Based on this approximation and using the one-dimensional Poisson’s equation, we solve for the potential distribution of a SiC DG JL MOSFET in the subthreshold region. From this solution, we derived a functional relationship between the surface mobile charge density in the channel and the channel quasi-Fermi potential. Then we successfully developed a unified I-V model for the SiC DG JL MOSFETs. Based on the drain to source current calculation formula, the calculation expressions for the device’s transconductance and output conductance are derived. By comparing our model with the results from the two-dimensional numerical simulation software Silvaco Atlas, our model’s calculations closely match the two-dimensional numerical simulation results from the subthreshold region to the accumulation region. This model has reference significance for SiC DG JL MOSFETs in the high temperature electronic circuit application field.

Towards Designer Photocatalysts: Structure‐Property Relationships in 2,6‐Diaryl‐pyryliums

Fully organic photocatalyst systems are highly attractive, not merely because they are transition‐metal free, but more importantly due to their unique and often potent reactivity. A detailed understanding of the various redox states, both ground and excited state, and specifically what structural parameters control them is therefore crucial for harnessing the full potential of these systems in organic synthesis. However, unlike their organometallic counterparts, detailed structure‐property relationships for organic photocatalysts are largely absent from the literature. In this study, we demonstrate linear free‐energy relationships across a range of key photophysical and electrochemical properties of 2,6‐diarylpyryliums. Electronic absorption and emission maxima can be carefully tuned over the ranges of 83 nm and 102 nm respectively. Intramolecular charge transfer (ICT) interactions were revealed in cases of substitution with polarizable heavy‐atoms. A strong linear dependence of ground state reduction potentials on substituent electronics was observed. Notably, the excited state reduction potential, E*red, could be controlled over a range of nearly 1000 mV. Systematic errors in computational modeling of ground and excited state redox potentials were identified and corrected. We believe the quantitative structure‐property relationships identified here provide foundational tools for rational and predictive organic photocatalyst design.

A Poly(2,7‐anthrylene) with peri‐Fused Porphyrin Edges

AbstractAnthracene has served as an important building block of conjugated polymers with the connecting positions playing a crucial role for the electronic structures. Herein, anthracene units have been coupled through their 2,7‐carbons to develop an unprecedented, conjugated polymer, namely, poly(2,7‐anthrylene) featuring additional peri‐fused porphyrin edges. The synthesis starts from a 2,7‐dibromo‐9‐nickel(II) porphyrinyl‐anthracene as the pivotal precursor. Polymerization is achieved by an AA‐type Yamamoto coupling, followed by a polymer‐analogous oxidative cyclodehydrogenation to obtain a peri‐fusion between porphyrin and anthracene moieties. Although further cyclodehydrogenation between the repeating units cannot be achieved in solution, the thermal treatment of the precursor polymer derived from 2,7‐dibromo‐9‐porphyrinyl‐anthracene on a metal surface realizes the full cyclodehydrogenation. The difference between solution and on‐surface reactivity can be rationalized by the larger dihedral angle between repeat units in solution, which is reduced under the pronounced interaction with the metal surface. The peri‐fusion in the title polymer gives rise to a narrow electronic band gap optical absorptions extending far into the near‐infrared region. Oligomeric models are synthesized as well to support the analyses of the electronic and photophysical properties.

Electronic Absorption and Circular Dichroism Spectra of One-Dimensional Bay-Substituted Chiral PDIs: Effects of Intermolecular Interactions, Vibronic Coupling, and Aggregate Size

Electronic Absorption and Circular Dichroism Spectra of One-Dimensional Bay-Substituted Chiral PDIs: Effects of Intermolecular Interactions, Vibronic Coupling, and Aggregate Size

Gram-Scale, One-Pot Synthesis of a Cofacial Porphyrin Bridged by Ortho-xylene as a Scaffold for Dinuclear Architectures.

Herein, we report the reaction between four 1,2-dibromoxylenes and two tetra-3-pyridylporphyrins for the formation of a cofacial porphyrin core spanned by dipyridinium xylene moieties. The metal-free organic nanocage (oNC) was synthesized in one twenty-four h step at a gram-scale with a 91.5% yield. The free base oNC was subsequently metalated with cobalt(II) (Co-oNC), copper(II) (Cu-oNC), and nickel(II) (Ni-oNC) ions to furnish dinuclear complexes that were characterized by mix of mass spectrometry, NMR, EPR, electronic absorption spectroscopy, and for Co-oNC, single-crystal X-ray diffraction. Cofacial cobalt porphyrins are often active as catalysts for the Oxygen Reduction Reaction. Under heterogeneous conditions in water, Co-oNC was 83% selective for the electrocatalytic 4 e-/4 H+ reduction of O2 to H2O, matching homogeneous experiments which revealed consistent selectivity for H2O (88%). This oNC core offers significant advantages over prisms formed by coordination-driven self-assembly: the dipyridnium-xylene coupling can furnish over 1 g of material in a single synthesis and the tethering motif is robust, maintaining a cofacial architecture in acidic and basic solutions. We envision this approach may be generalized to other bis-bromobenzyl building blocks, providing a means to tune metal-metal separation and other structural and electronic properties.

Boosting Carrier Transport in Quasi-2D/3D Perovskite Heterojunction for High-Performance Perovskite/Organic Tandems.

Wide-bandgap (WBG) perovskites are continuously in the limelight owing to their applicability in tandem solar cells. The main bottlenecks of WBG perovskites are interfacial non-radiative recombination and carrier transport loss caused by interfacial defects and large energy-level offsets, which induce additional energy losses when WBG perovskites are stacked with organic solar cells in series because of unbalanced carrier recombination in interconnecting layer (ICL). To solve these issues, 1,3-propanediammonium iodide (PDADI) is incorporated to form Dion-Jacobson -phase quasi-2D perovskites with mixed high-n-values in WBG perovskites. PDADI simultaneously repairs the shallow/deep defects and establishes a Type-II energy-level alignment between quasi-2D/3D and 3D perovskites for rapid carrier extraction. More importantly, the short-chain diammonium cation in quasi-2D perovskite with high n-values results in a short Pb-I inorganic layer spacing, which enhances the interlayer electronic coupling and weakens the quantum-well confinement effect that restricts carrier transport. The suppressed transport loss increases the electron concentration in the ICL for balanced carrier recombination. The 0.0628 and 1.004 cm2 perovskite/organic tandems achieve remarkable efficiencies of 25.92% and 24.63%, respectively. The quasi-2D capping layer can inhibit ion migration, allowing perovskite/organic tandems to show excellent operational stability (T85 >1000h).

Ultra‐Low Power Photosynaptic Devices Based on Persistent Photoconductivity‐Modulated SnO2

AbstractRealizing visual perception performance using robust metal oxide devices is highly desirable for brain‐inspired neuromorphic computing, visual prosthetics, and artificial intelligence. SnO2, a representative transparent semiconductor, has attracted considerable attention for its potential in ultraviolet photodetectors and photosynaptic devices operating in solar‐blind spectral ranges. This problem has been circumvented by lowering the electron concentration and reducing the persistent photoconductivity (PPC), one of the essential properties of photosynaptic devices. In this case, the electron concentration and PPC properties in SnO2 must be controlled independently. This paper reports the successful control of PPC in SnO2 by controllable addition of Zn and Sr ions, which act as acceptors to annihilate the charge carriers and as a reductant to form oxygen vacancies, respectively. Zn and Sr‐added SnO2 exhibits superior synaptic performance with low energy consumption, successfully imitating the biological synapses without a gate electrode. As a result, the PPC remains at about 40% even after 20 seconds of turning off the ultraviolet light, and energy consumption is reduced to 1–10 fJ, similar to energy consumption with biological synapses. A novel optical sensor that can receive analog signals is demonstrated using a photosynaptic device with Zn and Sr‐added SnO2 thin films.

DFT assessment on the future prospects of inorganic lead-free halide double perovskites Cs2ABI6 (AB: GeZn, SnBe) for energy conversion technologies

In this study, we employed density functional theory (DFT) calculations to investigate the structural, elastic, electronic, optical, and thermoelectric properties of Cs2ABI6 (AB: GeZn, SnBe) halide double perovskites (HDPs). We employed the full-potential linear augmented plane-wave (FP-LAPW) method, incorporating the generalized gradient approximation (GGA) and Tran-Blaha modified Becke-Johnson (TB-mBJ) approach for the exchange-correlation potential. We found that the HDPs are stable in a cubic structure (space group Fm-3m), as indicated by phase stability analysis, formation energies, tolerance factor, and elastic constants. The compounds exhibits ductile behavior, as assessed by Poisson's and Pugh's ratios. The electronic band structures of Cs2GeZnI6 and Cs2SnBeI6 exhibit indirect band gaps (X-L) of 1.124 eV and 1.551 eV, respectively, as calculated using the TB-mBJ approximation. Optical spectra were evaluated over the 0–13 eV energy range, including the dielectric functions, extinction coefficient, electron energy loss, refractive index, optical conductivity, reflectivity, and absorption coefficient. Additionally, we calculated thermoelectric parameters across a range of chemical potentials and temperatures to assess their suitability for thermoelectric applications. Our results suggest that these compounds are highly promising candidates for both optoelectronic and thermoelectric devices.

Significant Chiral Asymmetry Observed in Neutral Amino Acid Ultraviolet Photolysis.

The origin of homochirality in biological organisms remains an open question. Some suggest that its origin might be extraterrestrial, specifically due to the exposure of chiral molecules to circularly polarized photons in interstellar space, which could cause an initial population imbalance leading to the homochirality observed today. However, this extraterrestrial hypothesis has not been widely accepted, largely due to the belief that molecular optical rotatory dispersion is too insignificant to create the substantial imbalance required for homochirality. Here we report experimental evidence that specific conformers of neutral amino acids exhibit significant asymmetry in the chiral destroying dissociation rate induced by circularly polarized photons. The observed anisotropy factor for the lowest energy conformer of leucine was remarkably large, reaching 0.1─a factor of 13 times larger than observed for zwitterionic leucine in solid films, and nearly 40 times greater than the anisotropy reported in the electronic absorption spectrum of gas-phase leucine ensembles at room temperature. This significant finding indicates that even if reported anisotropy values in the electronic absorption spectrum are low, the dissociation asymmetry of certain conformers can still be substantial. An anisotropy factor of 0.1 could result in an initial enantiomeric excess exceeding 10%, even with a 90% extent of reaction. This discovery suggests that asymmetric photodissociation of amino acids may have been a crucial factor in the emergence of biological homochirality.

Quantum Carry Research of Q1D – SE on Helium at Charged Substrate

Known in nano-electronic a solid state quantum - size systems motivate they creating using the surface electrons over helium. The quantum carry of quasi-one-dimensional surface electrons (Q1D-SEs) over superfluid helium is considered here. Research performed according to an electron phase diagram in gas phase at conditions far from electron quantum melting. A substrate is dense row of the light-guide segments where the SEs channels are formed over helium in the fiber gaps. The electrostatic model of substrate profile demonstrates modulation of potential in the electric field leading to possibility of the fibers tops charge thereby improving the Q1D-SEs channels quality. The experiments carried out by a low - frequency electron transport method at the temperature from 1.5 K to 0.5 K and the concentrations of electrons were up to 109cm-2. The SE move transverse to channel satisfies conditions of quantization in sense both the temperature and the relaxation time of electron in a system. According to an experiment lower some temperature the SE conductivity is ladder-like. The differential of SE conductivity is peak-like corresponding qualitatively to an electron states density. The distance between peaks accords to the 1D energy spectrums in some approach. Possibility of apply the 1D-SEs quantized energy levels (vibration levels) as quantum bits of quantum computer is considered.

Theoretical study on the lattice distortion and electronic structure in the Al–Co–Cr–Fe–Ni multicomponent alloys

At present, the phase structure design for multicomponent alloys (MCAs) is mainly based on the valence electron concentration (VEC). In this work, based on the classification of valence electrons by the empirical electron theory of solid and molecule (EET), the VEC is further dissected and found that the covalent electron concentration (CEC) can be used as a criterion for determining the phase structure of MCAs. The Alx(CoCrFeNi)1-x (x = 0, 1/24, 1/12 and 1/8) alloys are designed on the basis of the CEC. The effect of Al content on the lattice distortion in the FCC phase of the alloys by combining density functional theory (DFT) and EET. The results show that the degree of lattice distortion in the FCC phase gradually increases with the increase of Al content and the interatomic bonding decreases before the phase structure transition. The alloy reaches the criticality of the phase structure transition when the Al content is 9.48 at.%.

Superstatistical functions of modified shifted Morse potential for diatomic molecules

The application of the molecular potential model to the study of different thermodynamic systems has been a focus of interest in recent time due to its importance in molecular and chemical physics. Hence, the asymptotic iteration method and the Laguerre polynomials are employed to obtain the eigensolutions of the Schrödinger equation with the modified shifted Morse potential model. Vibrational energy results for different diatomic molecules have been presented numerically, and these results are compared with experimental data and other results from available literature. The variation of normalised wave function and probability density of modified shifted Morse potential for some selected diatomic molecules at the ground- and first-excited states have been considered. Results obtained show that the equally spaced sinusoidal wave curves and varying nodes depend on the level of electron concentrations in the diatomic molecules considered. Partition function and other superstatistical function expressions of modified shifted Morse potential for some diatomic molecules within the modified Dirac delta distribution are obtained, using the Poisson summation formula. The superstatistical plots show a high level of dependence on the temperature parameter, maximum vibrational quantum number and deformation parameter. The superstatistical functions for a deformation parameter of zero correspond to the conventional thermodynamic functions.

Crystal Structures and Biological Profiles of Novel Tridentate Schiff Bases Nickel (II) Complexes

ABSTRACTNovel bioactive ternary nickel (II) complexes, [Ni(5BrSal‐Phe)(phen)] (1) and [Ni(5BrSal‐Tyr)(phen)] (2) (5BrSal‐Tyr: Schiff base derived from 5‐bromosalicylaldehyde and L‐tyrosine, 5BrSal‐Phe: Schiff base derived from 5‐bromosalicylaldehyde and L‐phenylalanine, phen: 1,10‐phenanthroline), have been synthesized and characterized by electronic absorption spectroscopy, CHN, FTIR, ESI‐MS and X‐ray crystallography techniques. Interaction of the complexes with biomolecules (calf thymus DNA (CT‐DNA) and bovine serum albumin (BSA)) has been investigated by electronic absorption and fluorescence spectroscopy. The results show that the complexes can bind to CT‐DNA via a minor groove binding mode. Moreover, the fluorescence quenching mechanism between the complexes and BSA is a static quenching process. The antiproliferative activities of the complexes against breast cancer cells (MCF‐7 and MDA‐MB‐231) and healthy breast epithelial cells (MCF‐10A) were investigated. The complex 2 was found to have promising antiproliferative activity in selected cell line, with lower IC50 values than cisplatin. Molecular docking studies suggest that the complexes may serve as potential chemotherapeutic agents. These complexes have been observed to interact with various targets within cells, including the epidermal growth factor receptor (EGFR), bovine serum albumin (BSA), and B‐DNA. Analyses indicate that these interactions are supported not only by conventional hydrogen bonds but also van der Waals forces and π‐π interactions. Additionally, determining binding constants and regions enhances our understanding of how the complexes interact with target molecules. The results emphasize the importance of the complexes in cancer therapy by highlighting the necessity of understanding their molecular‐level interactions with targets.

Reliability of trap-filling parameters read from OSL dose-response curves measured by procedures with sensitivity correction

As is known from the early stimulated luminescence studies, dose-response curves (DRCs) are not consistent with the curves of the dependence of the electron concentration in the traps on the irradiation dose delivered to a crystal, even for a system consisting of one trap and one recombination centre. However, for the optically stimulated luminescence (OSL) signal originating from more complex trap and recombination centre systems, it is often observed that the DRC can be described by a simple single saturating exponential (SSE) or a double saturating exponential (DSE) function. Using simulations, we show that although good fit compliance can often be achieved, the parameters obtained only in some cases correctly describe the relationship between the occupancy of individual traps and the dose. Simulations performed for the DRC construction procedure included a step allowing for the correction of possible changes in sensitivity. A model of two traps active in the OSL process and two recombination centres was tested. The modelling shows that the results of the DRC analysis using SSE functions strongly depend not only on the relationship of the trapping probability coefficients of traps but also on their concentrations and the concentrations of recombination centres. The shape of the DRC, and therefore the fitting parameters, also change with the annealing temperature used in the DRC measurement protocol.

Bulk Single Crystals and Physical Properties of Rutile GeO2 for High‐Power Electronics and Deep‐Ultraviolet Optoelectronics

The top‐seeded solution growth for rutile GeO2 single crystals using alkali carbonates or fluorides as flux is applied. Structural data of obtained single crystals confirm the rutile phase with a = b = 4.3966 Å and c = 2.8612 Å. The crystals with diameter of 5–15 mm are either undoped or intentionally doped with Sb5+, Sn4+, Al3+, Ga3+, and F− ions. It is found that Sb5+ is a very efficient n‐type donor enabling free electron concentration even above 1020 cm−3; thus, Sb‐doped GeO2 is a potential substrate for vertical power devices. In contrast, crystals doped with Al and Ga do not show p‐type conductivity suggested by the theory. The onset of the absorption occurs at 5.0 and 5.5 eV perpendicular and parallel to the c‐axis, respectively. Rutile GeO2 shows a very intense photoluminescence peaking at 420 nm (blue) and 520 nm (green). Raman spectra show narrow lines, in particular at high phonon energy (B1g, 170 cm−1). Prepared wafers show FWHM values of rocking curves below 30 arcsec and polishing is achieved down to RMS roughness of 0.15 nm. Transmission electron microscopy images do not show point or extended structural defects with uniform Sb distribution.

Derivation of the General Equation of State for a Doped Semiconductor. The Equation is Solved Concerning the Electron Concentration in the Conduction Band for Different Concentrations and Properties of Doping Substances

The paper examines the state of a system consisting of a crystalline semiconductor doped with donor and acceptor impurities. The General Equation of State of the system is derived. Methods are proposed to solve the general equation for the concentration of electrons or holes in a semiconductor. The identity of the General Equations of State of semiconductors and aqueous solutions of electrolytes is discussed. An assumption is made about the practical application of the found relationships.

Huge photosensitivity gain combined with long photocurrent decay times in various polymorphs of Ga2O3: effects of carriers trapping with deep centers

Abstract The materials system of ultra-wide bandgap Ga2O3 has already shown great promise in the field of solar-blind photodetectors with high photoresponsivity, high photoresponsivity gain and low dark current. These promising results have been achieved on Ga2O3 films of different polymorphs and by different methods, often not with particularly high crystalline quality. In fact, it would often seem the case that the lower the crystalline quality of the films, the higher the photosensitivity and its gain. This, however, is in most cases accompanied by unusually long photocurrent build-up and decay times. We show that the experimental results can be explained by models in which the high photosensitivity gain is related to the effects of holes being trapped by deep states that, in Schottky diodes, results in the decrease of the Schottky barrier height with consequent increase of electron current, and in Metal-Semiconductor-Metal (MSM) structures additionally gives rise to the usual gain increase due to the increased concentration and lifetime of electrons. We present and discuss the models describing the effects in Ga2O3 Schottky diodes, MSM structures, unipolar and bipolar heterojunctions and propose possible candidates for the role of the hole traps in different Ga2O3 polymorphs. We also discuss the existing results for the photocurrent build-up and decay times and offer possible explainations of the observed temperature dependences of the characteristic times where such data are present.

High performance deep violet InGaN TQW laser diode through multi-layer thickness optimization using particle swarm optimization method

The paper details the optimization of efficiency parameters for a InGaN TQW laser diode using the particle swarm optimization algorithm through SILVACO software. By adjusting layer thickness based on output power, slope efficiency, and threshold current, significant enhancements were achieved. Three optimized laser diodes (LD1, LD2, LD3) were compared with a primary LD, revealing notable improvements in output power and overall performance. Analysis of carrier recombination rates in the active region highlighted increased stimulated recombination and decreased non-radiative recombination, particularly in the n-side well. The study also showed a more uniform radiative recombination in the quantum wells of the optimized LDs, especially in LD3. Investigation of electron and hole concentrations, current densities, and energy levels demonstrated higher electron and hole current density in the optimized LDs, with LD3 exhibiting substantial improvements over the primary LD. Notably, the optimized LDs displayed reduced threshold current and improved slope efficiency compared to the primary LD. The study identified optimal layer thicknesses based on various cost functions, resulting in significant enhancements in output power (0.561 W), slope efficiency (2.515 W/A), and reduced threshold current (less than 0.029 A), indicative of enhanced TQW laser diode performance. Overall, the research showcases the effectiveness of the particle swarm optimization approach in optimizing GaN-based TQW laser diodes, leading to improved efficiency characteristics and demonstrating the potential for enhanced performance in practical applications.

A Multivariable Study of a Traveling Ionosphere Disturbance Using the Arecibo Incoherent Scatter Radar

We present the first simultaneous observations of a traveling ionosphere wave (TID) event, measuring electron concentration (Ne), vertical plasma drift (Vz), and ion and electron temperatures (Ti, Te) using the Arecibo incoherent scatter radar. A TID with a period of 135 min was evident in all four state variables in the thermosphere. The amplitudes of Vz and relative Ti fluctuations show only small height variations from 200 to 500 km and their vertical wavelengths increase with altitude. The Te fluctuation shows different characteristics from EISCAT in both phase and amplitude. When the geomagnetic dip angle is 45°, half of the driving gravity wave’s (GW’s) equatorward velocity is mapped to Vz. This meridional-to-vertical velocity coupling amplifies GW’s effect in Ne through vertical transport. The amplifying and anisotropic effects of the geomagnetic field explain the ubiquitous presence of TIDs and their preferred equatorward propagation direction in the geomagnetic mid-latitudes, as well as the midnight collapse phenomenon observed at Arecibo.