Study the Structural, Electronic, Optical Properties of CZTS Compound after Doping Ba at Zn Site and Si at Sn Site Using Density Functional Theory (DFT)

The structural, electronic, and optical properties of Cu2Zn1−xBaxSn1−ySiyS4 compounds have been calculated using GGA-PBE function within the framework of Density Functional Theory (DFT). In the present work, lattice parameters remained the same, that is tetragonal crystal structure for 0% and 100% doping concentration. The electronic band gap of Cu2Zn1−xBaxSn1−ySiyS4 compounds has been gradually increased for continuous increment of doping concentration where the highest electronic band gap is 1.117 eV for Cu2BaSiS4 structure. Moreover, the band gap changes from direct to indirect band gap with the increase of doping concentration in the parent compound. The absorption coefficient has been found to be high (> 104 cm−1) in UV-region for all the doping concentration which makes the studied compound as a potential candidate of absorber layer in the UV detector. The theoretical study of the effect of double doping in the CZTS compound is very interesting for improving the quality of it and it would be a reference for the theoretical and experimental researchers.

Adjusting the SnZn defects in Cu_(2)ZnSn(S,Se)_(4) absorber layer via Ge^(4+) implanting for efficient kesterite solar cells

The development of kesterite photovoltaic solar cells has been hindered by large open-circuit voltage(V_(oc))deficit.Recently,Snzn deep point defect and associative defect cluster have been recognized as the main culprit for the Voc losses.Therefore,manipulating the deep-level donor of Snzn antisite defects is crucial for breaking through the bottleneck of present Cu_(2) ZnSn(S,Se)_(4)(CZTSSe)photovoltaic technology.In this study,the Snzn deep traps in CZTSSe absorber layer are suppressed by incorporation of Ge.The energy levels and concentration of Snzn defects measured by deep-level transient spectroscopy(DLTS)decrease significantly.In addition,the grain growth of CZTSSe films is also promoted due to Ge implantation,yielding the high quality absorber layer.Consequently,the efficiency of CZTSSe solar cells increases from 9.15%to 11.48%,largely attributed to the 41 mV Voc increment.

Design and simulation investigations on charge transport layers‑free in lead‑free three absorber layer all‑perovskite solar cells

The multiple absorber layer perovskite solar cells(PSCs)with charge transport layers-free(CTLs-free)have drawn widespread research interest due to their simplified architecture and promising photoelectric characteristics.Under the circumstances,the novel design of CTLs-free inversion PSCs with stable and nontoxic three absorber layers(triple Cs_(3)Bi_(2)I_(9),single MASnI_(3),double Cs_(2)TiBr_(6))as optical-harvester has been numerically simulated by utilizing wxAMPS simulation software and achieved high power conversion efficiency(PCE)of 14.8834%.This is owing to the innovative architecture of PSCs favors efficient transport and extraction of more holes and the slender band gap MASnI_(3)extends the absorption spectrum to the near-infrared periphery compared with the two absorber layers architecture of PSCs.Moreover,the performance of the device with p-type-Cs_(3)Bi_(2)I_(9)/p-type-MASnI_(3)/n-type-Cs_(2)TiBr_(6)architecture is superior to the one with the p-type-Cs_(3)Bi_(2)I_(9)/ntype-MASnI_(3)/n-type-Cs_(2)TiBr_(6)architecture due to less carrier recombination and higher carrier life time inside the absorber layers.The simulation results reveal that Cs_(2)TiF_(6)double perovskite material stands out as the best alternative.Additionally,an excellent PCE of 21.4530%can be obtained with the thicker MASnI_(3)absorber layer thickness(0.4μm).Lastly,the highestperformance photovoltaic devices(28.6193%)can be created with the optimized perovskite doping density of around E15 cm^(3)(Cs_(3)Bi_(2)I_(9)),E18 cm^(3)(MASnI_(3)),and 1.5E19 cm^(3)(Cs_(2)TiBr_(6)).This work manifests that the proposed CTLs-free PSCs with multi-absorber layers shall be a relevant reference for forward applications in electro-optical and optoelectronic devices.

Fabrication of intercalated p-aminobenzoic acid into Zn-Ti layered double hydroxide and its application as UV absorbent

An organic ultraviolet （UV） ray absorbent, p-aminobenzoic acid （PABA） was intercalated into a Zn-Ti layered double hydroxide （LDH） precursor by an anion-exchange reaction to obtain ZnTi-PABA-LDH, a new organic-inorganic nanocomposite. The structure and the thermal stability of ZnTi-PABA-LDH were characterized by XRD, FT-IR and TG-DTA. The results indicate ZnTi-PABA-LDH, synthesized by this method, exhibit relatively high crystallinity, and markedly enhanced thermal stability of PABA after intercalation into ZnTi-LDH. The UV-vis-NIR spectrophotometric and ESR data show excellent UV ray resistance and greatly decreased photocatalytic activity when PABA is intercalated into the interlayers of the ZnTi-LDH. The studies suggest that ZnTi-PABA-LDH may have potential applications as safe sunscreen materials.

Fabrication of Zn-Ti layered double hydroxide by varying cationic ratio of Ti^(4+) and its application as UV absorbent

ZnTi-layered double hydroxides（LDHs） with varying Zn/Ti ratio have been synthesized by coprecipitation of zinc and titanium salts from homogeneous solution.The obtained ZnTi-LDHs possess high crystallinity and hierarchical structure with improved UV-absorbance property.The UV-vis spectra show that the UV absorbing properties of ZnTi-LDHs is stronger and broader than both MgAl-LDH and ZnAl-LDH due to the existence of Ti.Moreover,the UV absorption property increased with the content of Ti,which can be ascribed to the decrease in the band gap energy,as clearly confirmed by density functional theory calculations.When irradiated by UV rays,the property of the samples with generated free radicals（OH^·and O2^·） was evaluated by means of electron spin resonance（EPR）.ZnTi-LDHs generated a relatively lower active radicals in contrast with TiO2 and ZnO,which implied an increased safety used as sunscreens.Therefore,this work provides a detailed understanding of UV shielding properties of ZnTiLDHs which was unrevealed previously,and demonstrates the expansive application prospects of ZnTiLDHs in the field of sunscreens.

Characterization of lattice parameters gradient of Cu(In1-xGax)Se2 absorbing layer in thin-film solar cell by glancing incidence X-ray diffraction technique

In or Ga gradients in the Cu(In1-xGax)Se2(CIGS)absorbing layer lead to change the lattice parameters of the absorbing layer,giving rise to the bandgap grading in the absorbing layer which is directly associated with the degree of absorbing ability of the CIGS solar cell.We tried to characterize the depth profile of the lattice parameters of the CIGS absorbing layer using a glancing incidence X-ray diffraction(GIXRD)technique,and then investigate the bandgap grading of the CIGS absorbing layer.When the glancing incident angle increased from 0.50 to 5.00°,the a and c lattice parameters of the CIGS absorbing layer gradually decreased from 5.7776(3)to 5.6905(2)?,and 11.3917(3)to 11.2114(2)?,respectively.The depth profile of the lattice parameters as a function of the incident angle was consistent with vertical variation in the compositionof In or Ga with depth in the absorbing layer.The variation of the lattice parameters was due to the difference between the ionic radius of In and Ga co-occupying at the same crystallographic site.According to the results of the depth profile of the refined parameters using GIXRD data,the bandgap of the CIGS absorber layer was graded over a range of 1.222-1.532 eV.This approach allows to determine the In or Ga gradients in the CIGS absorbing layer,and to nondestructively guess the bandgap depth profile through the refinement of the lattice parameters using GIXRD data on the assumption that the changes of the lattice parameters or unit-cell volume follow a good approximation to Vegard’s law.

Triple-layer Absorptive Structures for Shock Wave Blast Protection

Triple layer absorptive structure is designed to reinforce a missile silo against shock wave blasts. An energy absorbing layer and a cushion layer overlay the circular silo cover made of reinforced concrete. The dynamic stress analysis is performed by ABAQUS/Explicit. The mesoscopic structure of the energy absorbing layer is designed as an assembly of ductile tubes containing crushable cellular ceramics. Combined mesoscopic and macroscopic simulations indicate that the structure can enhance the survivability of a missile silo against blast waves.

Guided wave propagation analysis in stiffened panel using time-domain spectral finite element method

Stiffened panels have been widely utilized in fuselages and wings as critical load-bearing components. These structures are prone to be damaged under long-term and extreme loads, and their health monitoring has been a common concern. The guided wave-based monitoring method is regarded as an efficient approach to detect the damage in stiffened plates because of its wide monitoring range and high sensitivity to micro-damage. Efficient simulation of wave propagation can theoretically demonstrate the detection mechanism of the method. In this study, a Time-Domain Spectral Finite Element Method(TD-SFEM) is adopted to study the wavefield in stiffened plates,where continuous Absorbing Layers with Increasing Damping(ALID) strategy is proposed to circumvent the disturbance of reflected waves on boundaries. After the convergence analysis, the developed TD-SFEM with ALID is validated by the finite element method first. Then, wave scattering and the influence of the stiffener are investigated in detail by comparing the results with the non-stiffened structure. Finally, the effects of the parameters of the stiffener, such as the height and width, on wave propagation are studied, respectively. The results illustrate that the proposed TDSFEM with ALID is an efficient approach to study the wave propagation in the stiffened plate and can reveal the mechanism of influence of the stiffener. It is found that the height of the stiffener changes the interference of wavefield in the plate, while the effects of the width are mainly in wave scattering and mode conversion.