Modulating perovskite crystallization and band alignment using coplanar molecules for high-performance indoor photovoltaics

The proper bandgap and exceptional photostability enable CsPbI_(3) as a potential candidate for indoor photovoltaics(IPVs),but indoor power conversion efficiency(PCE) is impeded by serious nonradiative recombination stemming from challenges in incomplete DMAPbI_(3) conversion and lattice structure distortion.Here,the coplanar symmetric structu re of hexyl sulfide(HS) is employed to functionalize the CsPbI_(3) layer for fabricating highly efficient IPVs.The hydrogen bond between HS and DMAI promotes the conversion of DMAPbI_(3) to CsPbI_(3),while the copianar symmetric structure enhances crystalline order.Simultaneously,surface sulfidation during HS-induced growth results in the in situ formation of PbS,spontaneously creating a CsPbI_(3) N-P homojunction to enhance band alignment and carrier mobility.As a result,the CsPbI_(3)&HS devices achieve an impressive indoor PCE of 39.90%(P_(in):334.6 μW cm^(-2),P_(out):133.5 μW cm^(-2)) under LED@2968 K,1062 lux,and maintain over 90% initial PCE for 800 h at ^(3)0% air ambient humidity.

Analysis of the Molecules Structure and Vertical Electron Affinity of Organic Gas Impact on Electric Strength

It is necessary to find an efficient selection method to pre-analyze the gas electric strength from the perspective of molecule structure and the properties for finding the alternative gases to sulphur hexafluoride （SF6）. As the properties of gas are determined by the gas molecule structure, the research on the relationship between the gas molecule structure and the electric strength can contribute to the gas pre-screening and new gas development. In this paper, we calculated the vertical electron affinity, molecule orbits distribution and orbits energy of gas molecules by the means of density functional theory （DFT） for the typical structures of organic gases and compared their electric strengths. By this method, we find part of the key properties of the molecule which are related to the electric strength, including the vertical electron affinity, the lowest unoccupied molecule orbit （LUMO） energy, molecule orbits distribution and negativeion system energy. We also listed some molecule groups such as unsaturated carbons double bonds （C=C） and carbonitrile bonds （C=N） which have high electric strength theoretically by this method.

Effect of Molecular Structure on the Performance of Polyacrylic Acid Superplasticizer

The effects of structure parameters, such as molecular structure, segment kinds, molecular weight, and organic functional groups, on the performance of polyacrylic acid superplasticizer were discussed. According to the differences of chain sections, functional groups, eic, polyacrylic acid superplasticizer could be divided into A, B, C three parts. Among them, A chain section included sulfonic acid groups, B chain section carboxyl groups, C chain section polyester. Polyacrylic acid superplasticizers with different matching of A, B, C chain sections, different length of C chain section and different molecular weights were synthesized by acrylic acid, polyethylene glycol, sodium methyl allylsulfonate; the relation between the molecular structure and perfolxnance was also studied. The expetimental results indicate that the water-reduction ratio increases obviously with the increment of the proportion of sodium methyl allylsulfonate chain section in the molecular; the slump retention increases greatly with the increment of the proportion of acrylic acid chain section; the dispersion of cement particles increases with the increment of the chain length of polyethylene glycol; when the molecular weight is in the range of 5000, the dispersion and slump retentibity increase with the increment of the average molecular weight of polymers.

Application of Acid Dyestuffs with Different Molecule Structure in Combined Dyeing and Finishing of Cotton Fabric

Simultaneous dyeing and durable press finishing of cotton fabrics with acid dyes bearing the different molecule structure and durable press finishing agent (DP agent abbr.) based on modified DMDHEU were investigated by using the pad-dry-cure process. Some factors affecting the process, such as structure of acid dyes, DP agent, catalysts and curing temperature were discussed. The dyed and finished fabrics were evaluated with respect to color strength, fixation, crease recovery angle, breaking strength and fastness properties. The results indicate that structure of acid dyes has a striking effect on the color strength of dyed and finished cotton fabric. The color strength and dry crease recovery angle of dyed and finished cotton fabric increases, whereas breaking strength decreases with increasing concentration of DP agent. It is necessary for ammonium nitrate to serve as catalyst. It is found that relatively satisfactory properties of dyed and finished cotton fabric can be obtained with appropriate adjustment of treating conditions.

Reactivity of Fe3(CO)(12) with Alkynes R-C≡C-R＇： Syntheses and Crystal Structures of Substituted Cyclic Ketones and Carbonyl Iron Complexes

The reactivity of carbonyl iron cluster with alkynes has been studied by the thermal reaction of Fe_3（CO）_（12） with R-C≡C-R＇（R = Fc（Ferrocenyl）; R′ = Ph（Phenyl）, Fc, H）. The hexacarbonyldiiron cluster with ferracyclopentadiene ring（μ_2, η~4-C_4Ph_4）Fe_2（CO）_6（1） and one tetraphenyl substituted cyclopentadienone（Ph_4C_4CO）（2） were simultaneously obtained by the reaction of Fe_3（CO）_（12） with alkyne（Ph-C≡C-Ph）. Only one ferrole cluster（μ_2, η~4-C_4Fc_2H_2）Fe_2（CO）_6（3） was separated by using Fc-C≡C-H as alkyne. One tri-carbonyl iron complex（η~4-C_4Fc_4CO）Fe（CO）_3（4） and an unexpected new cyclic ketone compound 2,2,4,5-tetraferrocenylcyclopenta-4-en-1,3-di-one [Fc_4C_3（CO）_2]（5） were obtained by using Fc-C≡C-Fc as alkyne. A new complex（η4-2,4-diphenyl-3,5-diferrocenylcyclopenta-2,4-dien-1-one）-tricarbonyl iron（η~4-C_4Ph_2Fc_2CO）Fe（CO）_3（6） was synthesized by the reaction of Fe_3（CO）_（12） with Fc-C≡C-Ph. The structures of compounds 1~6 were determined by X-ray single-crystal diffraction and spectroscopic characterization. The crystal structures of two new compounds 5 and 6 were analyzed. Our experimental results reveal the structural models of the reaction products are affected by the kinds of substituents from alkynes R-C≡C-R′.

Development of High-Energy-Density Liquid Aerospace Fuel:A Perspective

Aerospace aircraft has significantly improved the life quality of human beings and extended the capability of space explosion since its appearance in 1903,in which liquid propellants or fuels provide the key power source.For jet fuels,its property of energy density plays an important role in determining the flight range,load,and performance of the aircraft.Therefore,the design and fabrication of high-energy-density(HED)fuels attract more and more attention from researchers all over the world.Herein,we briefly introduce the development of liquid jet fuels and HED fuels and demonstrate the future development of HED fuels.To further improve the energy density of fuel,the approaches of design and construction of multi-cyclic and stained molecule structures are proposed.To break through the density limit of hydrocarbon fuels,the addition of energetic nanoparticles in HED fuels to produce nanofluid or gelled fuels may provide a facile and effective method to significantly increase the energy density.This work provides the perspective for the development of HED fuels for advanced aircrafts.

Basic theory research of coal spontaneous combustion

Discussed latest research results of basic theory research of coal spontaneous combustion in detail,with quantum chemical theory and method and experiment syste- matically studied chemical structure of coal molecule,adsorption mechanism of coal sur- face to oxygen molecule and chemical reaction mechanism and process of spontaneous combustion of organic macromolecule and low molecular weight compound in coal from microcosmic view,and established complete theoretical system of the mechanism of coal spontaneous combustion.

Geometry optimization and electronic structures of molecules H_3AXAH_3

The geometries of molecules H_3AXAH_3(X=O,S,Se and A=C,Si)have been optimized using STO-3G ab initio calculations and gradient method and the results are in good agreement with reported experimental values.From the STO-3G optimized geometries,we have also calculated the electronic structures of these molecules using 4-31G and 6-31G basis sets to obtain the MO energies. atomic net charges and dipole moments.The ionization potentials calculated by 6-31G basis set are in good agreement with experimental values.

Crystal structure and phase transition of 2-methoxyanilinium perchlorate-18-crown-6

A new phase transition compound,2-methoxyanilinium perchlorate-18-crown-6（1） {（oCH3OC6H4NH3）＋（18-crown-6） ClO4 },has been synthesized and separated as crystals.Differential scanning calorimetry（DSC） measurements show a pair of sharp peaks at 225 K（heating） and 210 K（cooling）,indicating the phase transition is first-order.Dielectric anomalies observed at 225 K（heating）and 210 K（cooling） further confirm the phase transition.The crystal structures determined at 298 K and123 K are both triclinic in P 1.The most distinct difference between room-temperature and lowtemperature structures is the order–disorder transition of the host 18-crown-6 molecule,which is the driving force of the phase transition.

D-A structural protean small molecule donor materials for solution-processed organic solar cells

Under the synergistic effect of molecular design and devices engineering, small molecular organic solar cells have presented an unstoppable tendency for rapid development with putting forward donor- acceptor （D-A） structures. Up to now, the highest power conversion efficiency of small molecules has exceeded 11%, comparable to that of polymers. In this review, we summarize the high performance small molecule donors in various classes of typical donor-acceptor （D-A） structures and discuss their relationships briefly.