Electronic and optical properties of the wurtzite-ZnO/CH<Subscript>3</Subscript>NH<Subscript>3</Subscript>PbI<Subscript>3</Subscript> interface: first-principles calculations

The atomistic geometry, binding energy, optical and electronic properties of wurtzite-ZnO (WZ-ZnO) (100)/CH₃NH₃PbI₃ (MAPbI₃) (112) interface were studied with the first-principles calculations. The lattice mismatch of this interface is 8.9%, and the interface binding energy is ?0.164 J/m². Interface states appear nearby the Fermi level, which come from the contribution of O-2p orbital, I-5p orbital and Pb-6s orbital. The atom orbitals of WZ-ZnO (100)/MAPbI₃ (112) interface have hybridizations. Through the analysis of charge density difference and Bader atomic charges, it is found that there is obvious charge transfer at the interface.     

Methylammonium cation deficient surface for enhanced binding stability at TiO<Subscript>2</Subscript>/CH<Subscript>3</Subscript>NH<Subscript>3</Subscript>PbI<Subscript>3</Subscript> interface

Heterojunction interfaces in perovskite solar cells play an important role in enhancing their photoelectric properties and stability.Till date,the precise lattice arrangement at TiO2/CH3NH3PbI3 heterojunction interfaces has not been investigated clearly.Here,we examined a TiO2/CH3NH3PbI3 interface and found that a heavy atomic layer exists in such interfaces,which is attributed to the vacancies of methylammonium (MA) cation groups.Further,first-principles calculation results suggested that an MA cation-deficient surface structure is beneficial for a strong heterogeneous binding between TiO2 and CH3NH3PbI3 to enhance the interface stability.Our research is helpful for further understanding the detailed interface atom arrangements and provides references for interfacial modification in perovskite solar cells.     

Crystal structure of [CH<Subscript>3</Subscript>NH<Subscript>3</Subscript>][(UO<Subscript>2</Subscript>)(H<Subscript>2</Subscript>AsO<Subscript>4</Subscript>)<Subscript>3</Subscript>]

The crystal structure of a previously unknown compound [CH₃NH₃][(UO₂)(H₂AsO₄)₃] was solved by direct methods and refined to R ₁ = 0.038 for 3041 reflections with |F _hkl | >-4σ |F _hkl |. The compound crystallizes in the monoclinic system, space group P2₁/c, a = 8.980(1), b = 21.767(2), c = 7.867(1) Å, β = 115.919(5)°, V = 1383.1(3) ų, Z = 4. In the structure of the compound, pentagonal bipyramids of uranyl ions, sharing bridging atoms with tetrahedral [H₂AsO₄]^? anions, form strongly corrugated layered complexes [(UO₂)(H₂AsO₄)₃]^? arranged parallel to the (100) plane. The protonated methylamine molecules [CH₃NH₃]⁺ form unidimensional tapelike packings parallel to the c axis and linked by hydrophilic-hydro-phobic interactions. The topology of the layered uranyl arsenate complex [(UO₂)(H₂AsO₄)₃]^? is unusual for uranyl compounds and was not observed previously. A specific feature of this topology is the presence of monodentate arsenate “branches” arranged within the layer.     

Induced NH<Subscript>2</Subscript> bonding of carbon nanotubes using NH<Subscript>3</Subscript> plasma-enhanced chemical vapor deposition

Plasma-enhanced chemical vapor deposition was used to modify the multiwall carbon nanotubes (MWCNTs) using ammonia (NH₃) plasma. For various durations of NH₃ plasma treatment, a scanning electron microscope, X-ray, Raman spectroscopy and contact angle measurement were used to ascertain several characteristics of the MWCNTs. The experimental results show that: (1) the length of the MWCNTs is reduced, if the duration of the plasma treatment is increased; (2) the NH₃ plasma treatment can incorporate amine (NH₂ ⁻) or amino (NH⁻) functional groups onto the MWCNT surface; (3) the plasma treated carbon nanotubes become more hydrophilic.     

Synthesis and structure of (NH<Subscript>4</Subscript>)<Subscript>3</Subscript>[UO<Subscript>2</Subscript>(CH<Subscript>3</Subscript>COO)<Subscript>3</Subscript>]<Subscript>2</Subscript>(NCS)

The compound (NH₄)₃[UO₂(CH₃COO)₃]₂(NCS) (I) was synthesized and examined by single crystal X-ray diffraction analysis. The compound crystallizes in the rhombic system with the unit cell parameters a = 11.5546(4), b = 18.5548(7), c = 6.7222(3) Å, V = 1441.19(10) ų, space group P2₁2₁2, Z = 2, R = 0.0345. The uranium-containing structural units of crystals of I are isolated mononuclear groups [UO₂(CH₃COO)₃]^? belonging to crystal-chemical group AB ₃ ⁰¹ (A = UO ₂ ²⁺ , B⁰¹ = CH₃COO^?) of uranyl complexes. The specific features of packing of the uranium-containing complexes in the crystal structure are considered.     

Partially ordered organic-inorganic nanocomposites in the system UO<Subscript>2</Subscript>SeO<Subscript>4</Subscript>-H<Subscript>2</Subscript>O-NH<Subscript>3</Subscript>(CH<Subscript>2</Subscript>)<Subscript>9</Subscript>NH<Subscript>3</Subscript>

The compound [NH₃(CH₂)₉NH₃]₂[(UO₂)₃(SeO₄)₅(H₂O)₂](H₂O)_x (1) was prepared by isothermal evaporation from aqueous uranyl selenate solutions containing 1,9-diaminononane. A structural study showed that the compound is a partially ordered organic-inorganic nanocomposite. The structural model of the inorganic complex was determined by single crystal X-ray diffraction a = 19.5572(5), c = 47.878(2) Å, V= 15859.1(9) ų, Z= 12; R₁ = 0.1318, wR₂ = 0.3186 for 2808 reflections with |F_o| ≥ 4σ_F). The structure consists of double hydrogen-bonded [(UO₂)₃(SeO₄)₅(H₂O)₂]^2- layers parallel to the (001) plane. The disordered protonated 1,9-diaminononane molecules and water molecules are arranged between the layers. The inorganic layered complex [(UO₂)₃(SeO₄)₅(H₂O)₂]^2- belongs to a new type that was not observed previously in the structures of inorganic and organometallic compounds.     

Preparation and microwave absorption properties of BiFeO<Subscript>3</Subscript> and BiFeO<Subscript>3</Subscript>/PANI composites

BiFeO₃(BFO) particle was successfully synthesized by normal citric acid sol–gel method and the size of BiFeO₃ particle is about 200 nm. BiFeO₃/polyaniline (PANI) composites with the different weight ratio were synthesized by in situ emulsion polymerization. The citric acid doped PANI is fibrous and form a loose structure outside the BFO particle. With the increasing of PANI, the conductivity value of composites are increasing to 9.34?×?10^?2 S/cm. Moreover, the permittivity also enhance with the increasing of conductivity, which contribute to the improvement of dielectric loss. Microwave absorbing properties were investigated with a vector network analyzer in 1–18 GHz. The minimum reflection loss (RL) value is about ?40.2 dB at 8.3 GHz when the thickness is 3.5 mm, and the maximum bandwidth less than ?10 dB is 3.5 GHz (from 13.5 to 18 GHz) at the thickness of 2 mm. 3 mm millimeter-wave-attenuation properties were also tested, and the maximum attenuation value of BFO/PANI composites reach 15.71 dB. The composites can dissipate microwave energy into heat effectively by dielectric relaxation because of the suitable conductivity. The interface scattering and multiple reflections also play a important role because of the increasing of a loose structure. The BFO/PANI composite can be taken as a promising lightweight and multiband microwave absorber.     

Active-layer evolution and efficiency improvement of (CH<Subscript>3</Subscript>NH<Subscript>3</Subscript><Subscript>3</Subscript>Bi<Subscript>2</Subscript>I<Subscript>9</Subscript>-based solar cell on TiO<Subscript>2</Subscript>-deposited ITO substrate

We systematically investigated the development of film morphology and crystallinity of methyl-ammonium bismuth (III) iodide (MA₃Bi₂I₉) through onestep spin-coating on TiO₂-deposited indium tin oxide (ITO)/glass. The precursor solution concentration and substrate structure have been demonstrated to be critically important in the active-layer evolution of the MA₃Bi₂I₉-based solar cell. This work successfully improved the cell efficiency to 0.42% (average: 0.38%) with the mesoscopic architecture of ITO/compact-TiO₂/mesoscopic-TiO₂ (meso-TiO₂)/MA₃Bi₂I₉/2,2′,7,7′-tetrakis(N,N-di-4-methoxyphenylamino)-9,9′spiro-bifluorene (spiro-MeOTAD)/MoO₃/Ag under a precursor concentration of 0.45 M, which provided the probability of further improving the efficiency of the Bi³⁺-based lead-free organic–inorganic hybrid solar cells.

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Analyzing the ZnO and CH₃NH₃PbI₃ as Emitter Layer for Silicon Based Heterojunction Solar Cells

Today, it has become an important task to modify existing traditional silicon-based solar cell factory to produce high-efficiency silicon-based heterojunction solar cells, at a lower cost. Therefore, the aim of this paper is to analyze CH₃NH₃PbI₃ and ZnO materials as an emitter layer for p-type silicon wafer-based heterojunction solar cells. CH₃NH₃PbI₃ and ZnO can be synthesized using the cheap Sol-Gel method and can form n-type semiconductor. We propose to combine these two materials since CH₃NH₃PbI₃ is a great light absorber and ZnO has an optimal complex refractive index which can be used as antireflection material. The photoelectric parameters of n-CH₃NH₃PbI₃/p-Si, n-ZnO/p-Si, and n-Si/p-Si solar cells have been studied in the range of 20–200 nm of emitter layer thickness. It has been found that the short circuit current for CH₃NH₃PbI₃/p-Si and n-ZnO/p-Si solar cells is almost the same when the emitter layer thickness is in the range of 20–100 nm. Additionally, when the emitter layer thickness is greater than 100 nm, the short circuit current of CH₃NH₃PbI₃/p-Si exceeds that of n-ZnO/p-Si. The optimal emitter layer thickness for n-CH₃NH₃PbI₃/p-Si and n-ZnO/p-Si was found equal to 80 nm. Using this value, the short-circuit current and the fill factor were estimated around 18.27 mA/cm² and 0.77 for n-CH₃NH₃PbI₃/p-Si and 18.06 mA/cm² and 0.73 for n-ZnO/p-Si. Results show that the efficiency of n-CH₃NH₃PbI₃/p-Si and n-ZnO/p-Si solar cells with an emitter layer thickness of 80 nm are 1.314 and 1.298 times greater than efficiency of traditional n-Si/p-Si for the same sizes. These findings will help perovskites materials to be more appealing in the PV industry and accelerate their development to become a viable alternative in the renewable energy sector.     

Wet chemical etching of ZnO films using NH<Subscript><Emphasis Type="Italic">x</Emphasis></Subscript>-based (NH<Subscript>4</Subscript>)<Subscript>2</Subscript>CO<Subscript>3</Subscript> and NH<Subscript>4</Subscript>OH alkaline solution

In this paper, we deposited ZnO thin films by RF magnetron sputtering at room temperature from un-doped targets. Wet chemical etching of ZnO films in (NH₄)₂CO₃ and NH₄OH solutions were examined. For comparison, hydrochloric acid was also used as an etchant. The NH _x -based alkaline solutions provide well-controlled etching rate, and smooth surface and sidewall profiles. Although NH _x -based alkaline solution etch rates for ZnO were relatively low, they were enhanced with the use of a H₃O stabilizer. In this case, the NH₄OH solution went from reaction-dominant mode to diffusion-dominant mode, which is beneficial for smooth surface morphology.     

Structural and electrical properties of Ba(Fe<Subscript>1/3</Subscript>Nb<Subscript>1/3</Subscript>Ta<Subscript>1/3</Subscript>)O<Subscript>3</Subscript> perovskite

Ba(Fe_1/3Nb_1/3Ta_1/3)O₃ (BFNT) perovskite compound (phase purity>99%) was synthesized by conventional ceramic preparation method. XRD, microstructure, impedance spectroscopy and ac conductivity properties were analyzed in this study. BFNT compound has a cubic crystal structure, having grain size of 0.31 μm. This compound has shown normal ferroelectric behaviour but not obeying Curie-Weiss law. The impedance and electrical studies have been performed as a function of frequency and temperature. Impedance as a function of frequency revealed single relaxation process. The impedance spectroscopic plots exhibit the major response due to grains with partial contribution from the grain boundary and negligible electrode effect. Complex impedance plot showed data points lying on a single semicircle, implying the response originated from a single capacitive element corresponding to the bulk grains. Also, the centre of semicircle lies below the real axis indicating non-Debye type relaxation. Relaxation time was calculated from Z″_max of Cole–Cole plots. It is observed that conduction is due to hopping of charge carriers. Activation energies were computed from the Arrhenius plots of the sample.     

Study on titania nanotube arrays prepared by titanium anodization in NH<Subscript>4</Subscript>F/H<Subscript>2</Subscript>SO<Subscript>4</Subscript> solution

In this paper, the formation of titania nanotube arrays was investigated in NH₄F/H₂SO₄ electrolyte. Under optimized electrolyte conditions, the titania nanotube arrays with an inner diameter of about 120 nm and a length of about 300 nm was obtained. During the formation process, the variety of current was observed. The current–time curve implied that the evolvement process of titania nanotube arrays include three stages. The stability of titania nanotube arrays at elevated temperatures was studied. The as-prepared titania nanotube arrays is amorphous, crystallized in anatase and rutile as the rising of the temperature. The samples were characterized by ESEM and XRD.     

Dielectric characteristics of Pb(Zn<Subscript>1/3</Subscript>Ta<Subscript>2/3</Subscript>)O<Subscript>3</Subscript>-BaTiO<Subscript>3</Subscript> ceramics with/without PbTiO<Subscript>3</Subscript> modification

Stabilization tendencies of the perovskite structure in a Pb(Zn_1/3Ta_2/3)O₃-BaTiO₃ pseudobinary system with/without compositional modification by 20 mol% PbTiO₃ introduction were compared. In order to promote perovskite phase formation, the B-site precursor method (which is conceptually similar to the columbite process) was employed in this study. Dielectric properties of sintered samples were investigated as functions of composition and measurement frequency. Dielectric constant spectra, in the paraelectric temperature region, were further analyzed in terms of diffuseness. Microstructures of sintered specimens were also investigated and correlated with perovskite stabilization.     

Microwave synthesis and sintering characteristics of CaCu<Subscript>3</Subscript>Ti<Subscript>4</Subscript>O<Subscript>12</Subscript>

CaCu₃Ti₄O₁₂ (CCTO) was synthesized and sintered by microwave processing at 2·45 GHz, 1·1 kW. The optimum calcination temperature using microwave heating was determined to be 950°C for 20 min to obtain cubic CCTO powders. The microwave processed powders were sintered to 94% density at 1000°C/60 min. The microstructural studies carried out on these ceramics revealed the grain size to be in the range 1–7 μm. The dielectric constants for the microwave sintered (1000°C/60 min) ceramics were found to vary from 11000–7700 in the 100 Hz–00 kHz frequency range. Interestingly the dielectric loss had lower values than those sintered by conventional sintering routes and decreases with increase in frequency.     

Gas-Phase UV Photolysis of CH<Subscript>3</Subscript><Superscript>131</Superscript>I

Gas-phase UV photolysis of ¹³¹I-labeled CH₃I was studied. CH₃ ¹³¹I (228 mg) is completely photolyzed within 5 min under the static conditions at room temperature in an argon atmosphere. The final radioiodine compound formed under these conditions is ¹³¹I₂. The chemical composition of the final products of CH₃I photolysis in air is more complex. Agglomeration corcystallization of the CH₃I photolysis products with NH₄Cl in the gas phase was studied. The results of this study suggest that the main final product of CH₃I photolysis in air is a fine I_xO_y aerosol. In the presence of NH₄Cl, formation of NH₄ ¹³¹I aerosols is possible.__________Translated from Radiokhimiya, Vol. 47, No. 3, 2005, pp. 269–273.Original Russian Text Copyright © 2005 by Kulyukhin, Kulemin, Rumer, Konovalova.     

Synthesis and microwave absorption property of ternary composites: polyaniline/CoFe<Subscript>2</Subscript>O<Subscript>4</Subscript>/Ba<Subscript>3</Subscript>Co<Subscript>2</Subscript>Fe<Subscript>24</Subscript>O<Subscript>41</Subscript>

Polyaniline (PANI)/CoFe₂O₄/Ba₃Co₂Fe₂₄O₄₁ composite was prepared by an in-situ polymerization method. The phase structure, morphology and magnetic properties of the as-prepared PANI/CoFe₂O₄/Ba₃Co₂Fe₂₄O₄₁ composite were characterized by XRD, FT-IR, SEM, TEM, and VSM, respectively. The microwave absorption properties of the composite were investigated by using a vector network analyzer in the 2–18 GHz frequency range. The results show that the maximum reflection loss value of the PANI/CoFe₂O₄/Ba₃Co₂Fe₂₄O₄₁ composite reaches ?30.5 dB at 10.5 GHz with a thickness of 3 mm and the bandwidth of reflection loss below ?10 dB reaches up to 1.2 GHz. The excellent microwave absorption properties of the as-prepared PANI/CoFe₂O₄/Ba₃Co₂Fe₂₄O₄₁ composite due to the enhanced impedance match between dielectric loss and magnetic loss.     

Preparation and phase formation of perovskite Pb(Ni<Subscript>1/3</Subscript>Nb<Subscript>2/3</Subscript>)O<Subscript>3</Subscript> by a reaction-sintering process

Pyrochlore-free Pb(Ni_1/3Nb_2/3)O₃ perovskite ceramics produced by a simple and effective reaction-sintering process were investigated. Without any calcination, the mixture of PbO, Ni(NO₃)₂ and Nb₂O₅ was pressed and sintered directly into PNN ceramics. Density of 98.5% of theoretical value was obtained after sintered at 1230 °C for 2 h in air. 99.3% of theoretical density was obtained after sintered at 1,200 °C for 2 h in PbO compensated atmosphere. PNN ceramic with dielectric constant 1,680 at 25 °C and 1 kHz has been obtained.     

High performance films obtained from PVA/Na<Subscript>2</Subscript>SO<Subscript>4</Subscript>/H<Subscript>2</Subscript>O and PVA/CH<Subscript>3</Subscript>COONa/H<Subscript>2</Subscript>O systems

The atactic poly(vinyl alcohol) (a-PVA) aqueous solutions with Na₂SO₄ or CH₃COONa were cast to prepare films and then the Na₂SO₄ or CH₃COONa in the films was removed. Both films prepared by removing Na₂SO₄ or CH₃COONa in water had a water-resistance property. The degree of crystallization of the films increased with an increase of the contents of Na₂SO₄ and CH₃COONa in the solutions up to 0.05 and 0.1 wt%, respectively. However, the melting temperature (226–228°C) was independent of the content of Na₂SO₄ and CH₃COONa in the solutions. The draw ratio and tensile modulus of the films prepared from the solutions with 0.01 wt% Na₂SO₄ and 0.1 wt% CH₃COONa were 1.3–1.6 times more than that of the films obtained from an aqueous solution. Namely, in case of the films obtained from a-PVA/H₂O/Na₂SO₄ and a-PVA/H₂O/CH₃COONa systems, both the drawability and mechanical properties as well as the degree of crystallization were higher than those for the film obtained from an aqueous a-PVA solution.     

Ti<Subscript>3</Subscript>SiC<Subscript>2</Subscript>/TiC composites prepared by PDS

Synthesis of composite materials with improved mechanical properties is considered. Pulse discharge sintering (PDS) technique was utilized for consolidation and synthesis of double phase Ti₃SiC₂/TiC composites from the initial powders TiH₂/SiC/TiC. Scanning electron microscopy with energy-dispersive spectrometry (SEM with EDS) and X-ray diffractometry (XRD) were exploited for the analysis of the microstructure and composition of the sintered specimens. Mechanical tests showed high bending and compression strength and low Vickers hardness of Ti₃SiC₂-rich specimens. The reasons of this behaviour are in the features of the textured microstructure of Ti₃SiC₂ phase.