In this study, structural, electronic, optical, thermoelectric, and thermodynamics properties of vacancy-ordered double perovskites Rb2XCl6 (X = Se, Ti) were explored theoretically. The results revealed that Rb2SeCl6 and Rb2TiCl6 are indirect band gap (Eg) semiconductors with Eg values of 2.95 eV, and 2.84 eV respectively. The calculated properties (phonons, elastic constant, Poisson's ratio, and Pugh's ratio) revealed that both materials are dynamically and chemically stable and can exhibit brittle (Rb2SeCl6) and ductile (Rb2TiCl6) nature. From the analysis of optical parameters, it was noticed that the refractive index of the materials has a value of 1.5–2.0 where light absorption was found from the visible to the ultraviolet region. The thermoelectric properties determined by using the BoltzTrap code demonstrated that at room temperature, the Figure of merit (ZT) was found to be 0.74 and 0.76 for Rb2SeCl6 and Rb2TiCl6, respectively. Despite a moderate value of ZT in such materials, further studies might explore effective methods for tuning the electronic band gap and improving the thermoelectric response of the material for practical energy production applications. 

A theoretical investigation of the lead‐free double perovskites halides <scp> Rb 2 XCl 6 </scp> (X = Se, Ti) for optoelectronic and thermoelectric applications

Evaluation of Physical Properties of A2ScCuCl6 (A = K, Rb, and Cs) Double Perovskites via DFT Framework

Perovskite solar cells

Herein, a lead-free double perovskite is synthesized utilizing an antisolvent recrystallization technique. The double perovskite Na2AgBiBr6 is studied in detail, including its crystal structure, stability, morphology, electronic, optical, and thermoelectric properties. X-ray diffraction (XRD) confirms the formation of Na2AgBiBr6 double perovskite and demonstrates remarkable structural stability. Crystals of uniform multifaceted Na2AgBiBr6 are seen by scanning electron microscopy (SEM). Polycrystalline-Na2AgBiBr6 crystals in a cubic ordered phase by the solution synthesis approach are ensured by TEM and electron diffraction analysis. Furthermore, energy-dispersive X-ray spectroscopy (EDX) mapping indicates the overlapping of Na, Ag, Bi, and Br elements and the uniform content of each element in the synthesized material. According to UV–vis spectroscopy, a band gap of 2.6 eV is observed. Further, the density functional theory (DFT) calculations suggested the structural as well as thermal stability acquired by tolerance factor and negative formation energy, respectively. DFT-predicted lattice parameter and band gap are verified by XRD and UV–vis spectroscopy, respectively. Elastic properties confirmed the mechanical stability, anisotropy, and ductile nature. The optical properties revealed the higher absorbance and low reflectivity in the energy range 0–6 eV. The thermoelectric attributes ensure the higher electrical conductivity and low thermal conductivity resulting in a figure of merit (ZT) value of 0.77. The outcomes of this research propose that the lead-free and eco-friendly Na2AgBiBr6 double perovskite holds considerable potential as absorber layer material for solar cells and for thermoelectric device applications. 

Structural, morphological, elastic, optoelectronic and thermoelectric properties of lead-free double perovskite Na2AgBiBr6 for photovoltaic applications: Experimental and DFT insight

Silver is a low-cost electrode material for perovskite solar cells. However, silver electrodes turn yellow after device fabrication, which is accompanied by a decrease in power conversion efficiency. These changes are caused by the formation of silver iodide from the reaction between silver and iodine-containing compounds from the perovskite layer, as demonstrated by Y. B. Qi and co-workers in article 1500195. The presence of pinholes in spiro-MeOTAD hole-transport layer facilitates silver iodide formation.

Perovskite Solar Cells: Silver Iodide Formation in Methyl Ammonium Lead Iodide Perovskite Solar Cells with Silver Top Electrodes (Adv. Mater. Interfaces 13/2015)

Perovskite solar cells have become the most promising third-generation solar cells because of their superior physical-chemical properties and high photoelectric conversion efficiency. However, the current obstacles to commercialization of perovskite solar cells are their poor stability and harmful elements. How to find high-efficiency, high-stability and non-toxic perovskite materials from thousands of possible perovskite crystals is the key to solve this problem. In this paper, the inorganic halide double perovskite A2BX6 and its crystal structure are considered, and the data mining algorithm in informatics is introduced into the high-throughput computing data to analyze various elements in nature to study the perovskite materials that can meet the requirements of high performance. The photoelectric conversion properties and stability of 42 inorganic double perovskite materials are studied based on density functional theory (DFT). The results show that the tolerance factors of 39 crystals are between 0.8 and 1.10, indicating that these crystals have stable perovskite structure. In addition, the dielectric function, PDOS, elastic modulus, shear modulus and poison's ratio of these crystals are analyzed. According to the above theoretical simulation results, three candidate materials for ideal light absorption are presented. This can provide a theoretical basis for the industrial application of perovskite solar cells. 

/pdf/high-throughput-screening-of-stable-and-efficient-double-2sda6vsw.pdf

High-throughput screening of stable and efficient double inorganic halide perovskite materials by DFT

The crystal structure, electronic and optoelectronic properties of halide double perovskites Y2AgBiX6 (Y = K, Na, Li; X = I, Br, Cl) have been studied by first principles (FPs) in this paper. According to the elastic modulus and formation energy of crystal Li2AgBiX6, its structural stability is poor. In addition, the dependence of their electronic and mechanical properties, the effective mass of carriers and light absorption on elemental composition has been analyzed, and it is inferred that these materials have good electron transport properties. The photovoltaic characteristics of halide perovskite materials (PMs) based on potassium and sodium are studied. The photovoltaic properties of perovskite films with thickness of 1 μm, 5 μm and 10 μm were further analyzed, and it was found that the absorption was the highest when the film thickness was 10 μm. The current–voltage curve of the solar cell with above perovskite as absorbing material is calculated and analyzed by first principles. The result shows that Na2AgBiBr6, Na2AgBiCl6, K2AgBiI6 and K2AgBiCl6 are predicted to have excellent photovoltaic properties. Compared to other commonly used PMs, perovskite Y2AgBiX6 (Y = K, Na, Li; X = I, Br, Cl) has a smaller effective mass, which may contribute to good carrier transport and high performance of its optoelectronic devices. The absorption curves of K2AgBiBr6, K2AgBiCl6, Na2AgBiBr6, Li2AgBiBr6, and Li2AgBiCl6 matched well with the spectral irradiance of AM 1.5. Taken together, K2AgBiBr6 and Na2AgBiBr6 are the most suitable candidates for solar cell absorption layers because of their appropriate band gap and good stability. 

The Structural, stability, electronic and optoelectronics properties of Y2AgBiX6 (Y = K, Na, li; X = I, Br, Cl) halide double Perovskites: A First-Principles study

The structural stability, energy band and photoelectric properties of vacancy- ordered double halide perovskites A2BX6(A=In, Tl; B=Pd, Pt; X=Cl, Br, I) are studied in detail by first principles in this paper. The results show that these materials have suitable tolerance factor, negative formation energy and good phonon spectrum, which indicates that they have structural stability. These materials are all semiconductors with band gaps varying from 0.328 eV and 3.238 eV via HSE06 hybrid functional. All the materials have direct or quasi-direct band structures, which are beneficial for carrier generation. These materials have small reflectance and large absorption coefficients for visible - infrared light, especially in the ultraviolet region where the absorption coefficient is very large. The absorption coefficient of the material is obviously improved when the anion X changes from Cl to Br to I. Making a comprehensive analysis of absorption coefficient, transmittance and bandgap values, Tl2PdBr6 is regarded as a potential candidate for solar absorber in single junction solar cells, while In2PtCl6 and Tl2PtCl6 may be applied in transparent conductor films. 

Optoelectronic property tuning of A2BX6(A = In, tl; B = Pd, pt; X = Cl, Br, I): A first-principles study

The dispensing resolution of high-viscosity magnetic conductive adhesives is essential for the bonding of magnetic components. Here, a novel magnet-actuated loading method based on transfer printing is proposed. The core of the loading method is the forming and breaking of a cone-shaped liquid bridge. The complete loading process is simulated using a computational fluid dynamic technique. With the homemade device and electromagnetic needle-stamp, the loading process is experimentally investigated. According to the results, magnetic flux intensity, viscous force, and surface tension together dominate the formation of the cone-shaped liquid bridge from an adhesive film. For the formed cone-shaped liquid bridge, its geometry size is dominated by magnetic flux intensity, which is controlled by the variation of the initial distance between the needle-stamp and the adhesive film. As the initial distance decreases, the top area of the liquid bridge on the needle-stamp correspondingly increases and the adhesive effect on the needle-stamp gradually strengthens. After the liquid bridge breaking, the volume of loaded droplets adhering to the needle-stamp gradually increases from about 0.11 to 1.41 nL with the standard deviations less than 0.08. Moreover, these loaded droplets are transferred to the substrate by the microforce feedback, and a transferred droplet with a minimum area of about 0.01 mm 2 is obtained. The presented method gets rid of the limitation of submicron needle-stamps, realizes the loading of sub-nL high-viscosity droplets, and has great potential in microdispensing and other related techniques. • For high-viscosity magnetic conductive adhesives, this work proposes a novel magnet-actuated open loading method and investigates its mechanism based on transfer printing. • The core of the loading method is the forming and breaking of a cone-shaped liquid bridge. • Magnetic flux intensity, viscous force, and surface tension jointly dominate the formation of a cone-shaped liquid bridge. • For the formed cone-shaped liquid bridge, its geometry size is dominated by magnetic flux intensity, which is controlled by the initial distance between the needle-stamp and the adhesive film. • Variation in the geometry size of a cone-shaped liquid bridge is quantitatively analyzed, which determines the size of loaded microdroplets. 

Magnet-actuated loading of magnetic conductive high-viscosity droplets

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Papers

High-throughput screening of stable and efficient double inorganic halide perovskite materials by DFT

The Structural, stability, electronic and optoelectronics properties of Y2AgBiX6 (Y = K, Na, li; X = I, Br, Cl) halide double Perovskites: A First-Principles study

Optoelectronic property tuning of A2BX6(A = In, tl; B = Pd, pt; X = Cl, Br, I): A first-principles study

Magnet-actuated loading of magnetic conductive high-viscosity droplets