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High-throughput ab initio calculations on dielectric constant and band gap of non-oxide dielectrics
摘要： High-k dielectrics, materials having a large band gap (Eg) and high dielectric constant (k) simultaneously, constitute critical components in microelectronic devices. Because of the inverse relationship between Eg and k, materials with large values in both properties are rare. Therefore, massive databases on Eg and k will be useful in identifying optimal high-k materials. While experimental and theoretical data on Eg and k of oxides are accumulating, corresponding information is scarce for non-oxide dielectrics with anions such as C, N, F, P, S, and Cl. To identify promising high-k dielectrics among these material groups, we screen 869 compounds of binary carbides, nitrides, sulfides, phosphides, chlorides, and fluorides, through automated ab initio calculations. Among these compounds, fluorides exhibit an Eg-k relation that is comparable to that of oxides. By further screening over ternary fluorides, we identify fluorides such as BiF3, LaF3, and BaBeF4 that could serve as useful high-k dielectrics.
关键词： band gap,dielectric constant,High-k dielectrics,non-oxide dielectrics,ab initio calculations
更新于2025-09-23 15:21:01
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Designing photonic materials with complete band gaps by topology optimization
摘要： Photonic materials may exhibit the propagation of electromagnetic waves is totally prohibited. To achieve a complete photonic band gap (CPBG) for transverse magnetic (TM) and transverse electric (TE) modes, the bi-directional evolutionary structure optimization (BESO) method originated from structural design is extended for this purpose. The optimization problem is formulated with maximizing the minimum imaginary part of complex wave vectors for TM and TE modes. According to sensitivity analysis, the material distribution within the primitive unit cell of photonic materials is adjusted step by step so as to enlarge the minimum imaginary part of wave vectors. In doing so, the CPBG at the specific frequency is obtained at the desired frequency, and the optimized structures of photonic materials with novel topological patterns are achieved. Numerical examples demonstrate that the effectiveness of the proposed topology optimization method for opening the CPBGs at various specified frequencies, which is of significance in controlling the propagation of electromagnetic waves of any polarization.
关键词： Topology optimization,Complete band gap,Evanescent waves,Photonic materials
更新于2025-09-23 15:21:01
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A Thermally Induced Perovskite Crystal Control Strategy for Efficient and Photostable Widea??Bandgap Perovskite Solar Cells
摘要： Wide-bandgap perovskite solar cells (WBG PSCs) have gained attention as promising tandem partners for silicon solar cells due to their complementary absorption, superb open-circuit voltage, and easy solution process. Recently, both their performance and stability have been improved by compositional-engineering or defect-passivation strategies, due to modulation of perovskite crystal size and reduction of crystal defects. In this work, we report a thermally induced phase control (TIPC) strategy, which enables efficient and photostable WBG PSCs without any compositional engineering by exploring a thermal annealing process window of WBG perovskite films for the annealing temperature and time range of 100-175°C and 3-60 minutes, respectively. Within this window, we found a key annealing regime that produces preferred crystal orientations of lead iodide and the WBG perovskite, suppressing phase segregation and reducing charge recombination in the perovskites. The WBG PSC (composition of FA0.75MA0.15Cs0.1PbI2Br and Eg of 1.73 eV) optimized by TIPC exhibited an excellent power conversion efficiency (PCE) of 18.60% and improved operational stability, maintaining >90% of the maximum PCE (during maximum power point tracking) without encapsulation after 12-hour operation under AM 1.5G irradiation in ambient air conditions and after 500-hour operation under white LED irradiation (100 mW cm-2) in inert N2 gas conditions.
关键词： wide-band gap perovskite,thermal annealing process,operational stability,perovskite solar cells,invariant bandgap
更新于2025-09-23 15:21:01
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Nitrogen-doped graphene quantum dots prepared by electrolysis of nitrogen-doped nanomesh graphene for the fluorometric determination of ferric ions
摘要： Nitrogen-doped graphene quantum dots (N-GQDs) were synthesized by direct electrolysis of a carbon cloth electrode coated with nitrogen-doped nanomesh graphene (NG) in high yield (~ 25%). The N-GQDs emit intense blue fluorescence with a quantum yield (QY) of 10% ± 3%. Meanwhile, the N-GQDs are rich in hydroxyl, carboxyl, basic pyridinic nitrogen, and nitro groups, which are conducive to strengthen the interaction between N-GQDs and Fe3+ for highly sensitive determination of Fe3+ ions. Specifically, the determination for Fe3+ was conducted at different concentrations of N-GQD solution with a wide linear range of 10–1000 μM (150 μg·mL?1) and a low detection limit of 0.19 μM (10 μg·mL?1). Moreover, the fluorescence quenching mechanism illustrated that the functional groups generated by electrochemical oxidation enhanced the interaction of N-GQDs and Fe3+, and the narrow band gap (2.83 eV) of N-GQDs accomplished electron transfer from N-GQDs to Fe3+ easily.
关键词： Fluorescence lifetime,Band gap,Dynamic quenching,Carbon cloth electrode,Electrochemical oxidation
更新于2025-09-23 15:21:01
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Optical properties of poly (ethyl methacrylate) - cellulose acetate propionate blend film irradiated with Nd:YAG laser
摘要： Poly (ethyl methacrylate) (PEMA) - cellulose acetate propionate (CAP) blend film was prepared using the cast technique. A Q-switched Nd: YAG laser beam with a wavelength of 266 nm, a pulse duration of 10-ns, a repetition rate10 Hz and 0.018 J/cm2 fluence was used to irradiate the prepared film. The optical absorption of pristine and irradiated sample was studied within 200–500 nm wavelength region. The absorbance increases with laser irradiation time over the full wavelength region which is attributed to an increase of the crosslinking network. Examining Tauc plots revealed a transition of the direct allowed type with optical energy gap value of 4.92 eV for the pristine blend film which has decreased to 4.30 eV after laser irradiation for 90 min. The refractive index, finesse coefficient, dielectric function, Brewster, and critical angles demonstrated dispersion in the 200–500 nm wavelength range.
关键词： PEMA,CAP,Band gap,UV laser irradiation
更新于2025-09-23 15:21:01
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Superior ferroelectric photovoltaic properties in Fe -modified (Pb,La) (Zr,Ti)O3 thin film by improving the remnant polarization and reducing the band gap
摘要： In order to develop ferroelectric photovoltaic devices with high power conversion e?ciency, ferroelectric materials must have simultaneously large remnant polarization and narrow band gap so as to e?ciently separate photo-generated carriers and absorb more sunlight. Based on this idea, in this report, we introduce Fe3+ into Pb0·93La0·07(Zr0·6Ti0.4)0.9825O3 ferroelectric thin ?lm to increase the remnant polarization and decrease the band gap of the thin ?lm. In doing so, we prepare Fe3+ doping Pb0·93La0·07(Zr0·6Ti0.4)0.9825O3 thin-?lm based photovoltaic devices. The experimental results indicate that with increasing the Fe3+ amount, the remnant polarization of the ?lm ?rst improves to the maximum value of 50 μC/cm2 at the 4.8 mol% Fe3+ content and then reduces gradually, while the band gap continuously decreases. In addition, at a negative poling voltage, the device exhibits larger short-circuit current and open-circuit voltage in comparison with those obtained at the positive poling voltage, which is attributed to the depolarization electric ?eld originating from the remnant polarization of ferroelectric thin ?lms in the same direction as the built-in electric ?eld caused by the Schottky barrier. In this report, the most superior photovoltaic performances with the open-circuit voltage of as large as ?0.55 V and short-circuit current of as high as 0.4 μA/cm2 are obtained in the device with 4.8 mol% Fe3+ amount and at ?5 V poling voltage. This is on account of the improved sunlight absorbing properties and photo-generated carriers separation ability of the device. This work provides a novel idea for designing and preparing ferroelectric photovoltaic devices with high power conversion e?ciency.
关键词： Fe3+ doping,Photovoltaic properties,Band gap,Remnant polarization,Ferroelectric thin ?lm
更新于2025-09-23 15:21:01
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Narrowing the Band Gap: The Key to High-Performance Organic Photovoltaics
摘要： Organic photovoltaics (OPVs) have attracted considerable attention in the last two decades to overcome the terawatt energy challenge and serious environmental problems. During their early development, only wide-band-gap organic semiconductors were synthesized and employed as the active layer, mainly utilizing photons in the UV?visible region and yielding power conversion e?ciencies (PCEs) lower than 5%. Afterward, considerable e?orts were made to narrow the polymer donor band gap in order to utilize the infrared photons, which led to the enhancement of the PCE from 5% to 12% in about a decade. Since 2017, the study of narrow-band-gap non-fullerene acceptors helped usher in a new era in OPV research and boosted the achievable the PCE to 17% in only 3 years. In essence, the history of OPV development in the last 15 years can be summarized as an attempt to narrow the band gap of organic semiconductors and better position the energy levels. There are multiple bene?ts of a narrower band gap: (1) considerable infrared photons can be utilized, and as a result, the short-circuit current density can increase signi?cantly; (2) the energy o?set of the lowest unoccupied molecular orbital energy levels or highest occupied molecular orbital energy levels between the donor and acceptor can be reduced, which will reduce the open-circuit voltage loss by minimizing the loss caused by the donor/acceptor charge transfer state; (3) because of the unique molecular orbitals of organic semiconductors, the red-shifted absorption will induce high transmittance in the visible region, which is ideal for the rear subcells in tandem-junction OPVs and transparent OPVs.
关键词： Organic photovoltaics,narrow-band-gap,non-fullerene acceptors,power conversion efficiencies,polymer donors
更新于2025-09-23 15:21:01
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Textural and electro-optical study of a room temperature nematic liquid crystal 4ì?-pentyl-4-biphenylcarbonitrile doped with metal oxide nanowires in planar and in-plane switching cell configurations
摘要： This work shows the doping effect of metal oxide nanowires (alumina nanowires) on the textural and electro-optical characteristics of nematic liquid crystal (5CB) in planar and in-plane switching (IPS) cell configurations. Results indicate the increase in nematic to isotropic phase transition temperature after doping in both planar and IPS cells. A decrease in threshold voltage in addition to increase in contrast ratio, birefringence, and band gap energy was observed after doping with alumina nanowires in both types of cells. Overall analysis shows that IPS cell configuration has more improved threshold voltage and contrast ratio in addition to decrease in birefringence and transmission intensity, as compared to planar cell configuration. No effect of cell configuration was observed on energy band gap and found same value for both planar and IPS cell configurations, as energy band gap is a material specific property.
关键词： threshold voltage,Nematic liquid crystal,energy band gap,In-plane switching,nanowires
更新于2025-09-23 15:21:01
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Unexpected robustness of the band gaps of TiO <sub/>2</sub> under high pressures
摘要： Titanium dioxide (TiO2) is a wide band gap semiconducting material which is promising for photocatalysis. Here we present first-principles calculations to study the pressure dependence of structural and electronic properties of two TiO2 phases: the cotunnite-type and the Fe2P-type structure. The band gaps are calculated using density functional theory with the generalized gradient approximation, as well as the many-body perturbation theory with the GW approximation. The band gaps of both phases are found to be unexpectedly robust across a broad range pressures. The corresponding pressure coefficients are significantly smaller than that of diamond and silicon carbide, whose pressure coefficient is the smallest value ever measured by experiment. The robustness originates from the synchronous change of valence band maximum and conduction band minimum with nearly identical rates of changes. A step-like jump of band gaps around the phase transition pressure point is expected and understood in light of the difference in crystal structures.
关键词： band gap,robustness,TiO2,first-principles calculations,high pressure
更新于2025-09-23 15:21:01
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Investigations of nano-crystalline Sr0.5Ba0.5Nb2O6 and bulk ceramics synthesized by a polymerization method using PEG400
摘要： Nano-crystalline Sr0.5Ba0.5Nb2O6 was synthesized by a one-pot method using PEG400 and citric acid. Calcination of the (Sr,Ba,Nb)-gel at 600 °C leads to Sr0.5Ba0.5Nb2O6 with a crystallite size of 24(2) nm and a specific surface area of 38.5(10) m2 g?1. Sintering up to 1325 °C leads to ceramics with globular or irregular-shaped grains and average grain sizes between 1.3 and 2.4 μm, whereas higher temperatures lead to a rod-like microstructure. The indirect allowed optical band gap varies between 3.70(5) and 3.29(5) eV. Dielectric measurements show a diffuse phase transition and weak relaxor properties. The maximum of the permittivity occurs between 116 and 147 °C. The frequency dependence of the impedance can be well described by one or two RC-circuits depending on sintering temperature. The melting temperature is determined as 1506(7) °C with ΔHf = 140(20) kJ mol?1. The average linear thermal expansion coefficient is found to be 10.5(5)?10?6 K?1.
关键词： Nano-particle,Strontium barium niobate,Band-gap,Dielectric permittivity,Tungsten bronze
更新于2025-09-23 15:21:01