单面柱局域共振声子晶体低频带隙特性分析及结构改进研究

基于有限元法对单面柱局域共振声子晶体进行带隙特性分析,研究了结构参数对该类型声子晶体的影响。结果表明:随着散射体高度的增加,单面柱声子晶体的第一完全带隙的起始频率逐渐降低,带宽逐渐增大;随着基板厚度的增大,单面柱声子晶体的起始频率逐渐升高,截止频率先增大后减小。并且在经典单面柱声子晶体的基础上,组合了两种新型的三组元单面柱声子晶体结构:嵌入式单面柱声子晶体(以下简称结构Ⅰ)和粘接式单面柱声子晶体(以下简称结构Ⅱ)。通过对其带隙特性的分析得出:这两种新结构与经典的单面柱声子晶体相比,都具有更低频的带隙,这对于低频减振降噪是非常有利的。本文的结果将对实际的工程应用提供一定的理论指导。     

Transition probabilities of the X1Σ+, A1Π, B1Δ, C1Σ+, and D1Π states of the AlO+ cation

ABSTRACT

This study computes the potential energy curves of the X¹Σ⁺, A¹Π, B¹Δ, C¹Σ⁺, and D¹Π states of AlO⁺ cation and the transition dipole moments between them. The orders of the rotationless radiative lifetimes are 10–100?μs for the A¹Π state, 1–1000?ms for the B¹Δ state, 10?ns for the first well and 100?ns for the second well of the C¹Σ⁺ state, and 1?μs for the D¹Π state. Emissions of the B¹Δ–A¹Π and D¹Π–C¹Σ⁺ systems are so weak that they are hardly measured via spectroscopy, the emissions of the C¹Σ⁺–X¹Σ⁺, C¹Σ⁺–A¹Π, and D¹Π–X¹Σ⁺ systems are so strong that they can be detected readily, and emissions of the A¹Π–X¹Σ⁺ and D¹Π–A¹Π systems can be observed through spectroscopy only by a significant effort. There is a strong great similarity between spontaneous emissions of the A¹Π–X¹Σ⁺ system of the AlO⁺ cation and the A²Π–X²Σ⁺ system of the AlO radical. The emissions of the A²Π–X²Σ⁺ system of the AlO radical have been measured in outer space Therefore, it is highly possible that the emissions of the A¹Π–X¹Σ⁺ system of the AlO⁺ cation can be detected in the astrophysical media.     

Novel halogenated cyclopentasilylene-2,4-dienes via DFT

In view of immense importance of silylenes and the fact that their properties undergo significant changes on substitution with halogens, here, we have used B3LYP/6-311++G** level of theory to access the effects of 1–4 halogens (X = F, Cl, Br, and I) on four unprecedented sets of cyclopentasilylene-2,4-dienes; with the following formulas: SiC₄H₃X ( 1 _X ), SiC₄H₂X₂ ( 2 _X ), SiC₄HX₃ ( 3 _X ), and SiC₄X₄ ( 4 _X ). In going down from F to I, the singlet (s)-triplet (t) energy gap (ΔE_s-t, a possible indication of stability), and band gap (ΔE_H-L) decrease while nucleophilicity (N), chemical potential (μ), and proton affinity (PA) increase. The overall order of N, μ, and PA for each X is 2 _X > 1 _X > 3 _X > 4 _X . Precedence of 2 _X over 1 _X is attributed to the symmetric cross conjugation in the former. The highest and lowest N are shown by 2 _I and 4 _F . The trend of divalent angle () for each X is 4 _X > 1 _X > 3 _X > 2 _X . The results show that in going from electron withdrawing groups (EWGs) to electron donating groups (EDGs), the ΔE_s-t and ΔE_H-L decrease while N, μ, and PA increase. Also, rather high N of our scrutinized silylenes may suggest new promising ligands in organometallic chemistry.     

Influence of solvent on solution processed Cu2ZnSnS4 nanocrystals and annealing induced changes in the optical,structural properties of CZTS film

The well-known quaternary Cu₂ZnSnS₄ (CZTS) chalcogenide thin films are playing an important role in modern technology. The CZTS nanocrystal were successfully prepared by solution method using water, ethylene glycol and ethylenediamine as different solvent. The pure phase material was used for thin film coating by thermal evaporation method. The prepared CZTS thin films were characterized by XRD, Raman spectroscopy, FESEM, XPS and FT-IR spectroscopy. The XRD and Raman spectroscopy analysis revealed the formation of polycrystalline CZTS thin film with tetragonal crystal structure after annealing at 450 ^°C. The oxidation state of the annealed film was studied by XPS. A direct band gap about 1.36 eV was estimated for the film from FT-IR studies, which is nearly close to the optimum value of band gap energy of CZTS materials for best solar cell efficiency. The CZTS annealed thin films are more suitable for using as a p-type absorber layer in a low-cost solar cell.     

Selective Excitation of Band Extrema in Valley Photonic Crystals

Flexible control of building blocks of photonic crystals enables achieving desirable band structures. Exploration of photonic band extrema has brought many fantastic features to design artificial optical materials, such as Brillouin‐zone‐corner extrema for valley photonic materials and zone‐center extremum for zero‐index metamaterials. However, two such kinds of extrema are always found independently in different photonic crystals. In this work, a kind of valley photonic crystals possessing both zone‐center and zone‐corner band extrema almost at the same frequency is proposed. Inspired by antennas theory, a three‐antenna array (TAA) source is devoted to individually manipulate each extremum. The correlation coefficient is given to determine the coupling efficiency between the TAA source and extrema eigenmodes. By using a source with a high correlation coefficient, these extrema bulk states are selectively excited consistent with their eigenfields. Furthermore, three control cases are shown that multiple extrema points are simultaneously excited, in order to confirm the validity of the correlation coefficient. Finally, a potential application of a beam‐steering device is proposed through selective excitation of ternary extrema. This work develops binary valley states into ternary mix states, rendering more degrees of freedom for on‐chip optical information transport, particularly for beam steering and mode division multiplexing.     

Electronic and optical properties of Sr3X2 (X=N,P, As,Sb and Bi) compounds: first principles study

ABSTRACT

Direct bandgap semiconductors are very essential to fulfil the demand for the advancement in optoelectronic devices. Therefore it is important to predict new potential candidates having such unique features. In current work, Sr₃X₂ (X=N, P, As, Sb and Bi) compounds have been reported for the first time by well trusted FP-APW+lo method. For the better prediction of the energy band gap, mBJ is used alongwith routine generalised gradient approximation (GGA). The results show small and direct energy band gaps at Γ-Γ symmetry points with magnitude in the range from 0.62?eV (Sr₃P₂) to zero energy band gap (Sr₃Bi₂). In partial density of state Sr-d state and X-p state are contributed in the band structure. The compounds show mostly covalent bonding nature. The frequecy dependent optical properties in the linear optical range are also investigated.     

Impact of Imine Bond Orientations on the Geometric and Electronic Structures of Imine-based Covalent Organic Frameworks

Many efforts are currently devoted to improving the stability and crystallinity of imine-based two-dimensional (2D) covalent organic frameworks (COFs) given their wide range of potential applications. The variation in the relative orientations of the imine bonds has been found to be a critical factor that impacts the stacking of the 2D COF layers, leads to the formation of isomer structures, and influences the crystallinity of the final product. Most investigations to date have focused only on the structural properties, while the role of the imine orientations on the electronic properties has not been studied systematically. Here, we explore this effect by examining how the electronic band structures, electronic couplings, and effective masses evolve when considering four isomeric structures of an imine-linked tetraphenyl-pyrene naphthalene-diimide COF. Our results provide an understanding of the impact of the imine orientations and how they need to be controlled to realize COF inter-layer stackings that can lead to efficient cross-plane electron transport. They can be used to guide the design and synthesis of imine-based COFs for applications where charge transport needs to be optimized.     

Structural and luminescence characteristics of CuAlxIn1−xSe2 (0 < x ≤ 0.30) chalcopyrite solid solutions

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Tuning of Photonic band gap via combined effect of electric and optical fields in a blue phase liquid crystal composite

ABSTRACT

Blue phase liquid crystals are soft 3D photonic crystals in which the liquid crystal molecules self-assemble to form a cubic structure with lattice spacing of a few hundred nanometers resulting in selective reflection of colours in the visible spectrum. The corresponding wavelength or the ‘photonic band gap’ can be tuned using various external stimuli such as thermal, electric, magnetic and optical fields. Here, we report efficient tuning of photonic band gap by utilising the combination of electric and optical fields in a blue phase liquid crystalline system. The studies indicate that the chirality of the medium has a direct bearing on the direction of the wavelength shift and the extent of the photonic band gap tunability. More importantly, the synergistic effect of the two fields helps in reversible tuning of the band gap.