Rational molecular engineering towards efficient heterojunction solar cells based on organic molecular acceptors

The selection of photoactive layer materials for organic solar cells(OSCs) is essential for the photoelectric conversion process.It is well known that chlorophyll is an abundant pigment in nature and is extremely valuable for photosynthesis.However,there is little research on how to improve the efficiency of chlorophyll-based OSCs by matching chlorophyll derivatives with excellent non-fullerene acceptors to form heterojunctions.Therefore in this study we utilize a chlorophyll derivative,Ce_(6)Me_(3),as a donor material and investigate the performance of its heterojunction with acceptor materials.Through density functional theory,the photoelectric performances of acceptors,i ncluding the fullerene derivative PC_(71)BM and the terminal halogenated non-fullerene DTBCIC series,are compared in detail.It is found that DTBCIC-C1 has better planarity,light absorption,electron affinity,charge reorganization energy and charge mobility than others.Ce_(6)Me_(3) has good energy level matching and absorption spectral complementarity with the investigated acceptor molecules and also shows good electron donor properties.Furthermore,the designed Ce_(6)Me_(3)/DTBCIC interfaces have improved charge separation and reorganization rates(K_(CS)/K_(CR)) compared with the Ce_(6)Me_(3)/PC_(71)BM interface.This research provides a theoretical basis for the design of photoactive layer materials for chlorophyll-based OSCs.

Thermal Analysis of Organic Light Emitting Diodes Based on Basic Heat Transfer Theory

We investigate the thermal characteristics of standard organic light-emitting diodes （OLEDs） using a simple and clear 1D thermal model based on the basic heat transfer theory. The thermal model can accurately estimate the device temperature, which is linearly with electrical input power. The simulation results show that there is almost no temperature gradient within the OLED device working under steady state conditions. Furthermore, thermal analysis simulation results show that the surface properties （convective heat transfer coetficient and surface emissivity） of the substrate or cathode can significantly affect the temperature distribution of the OLED.

Reversed ethane/ethylene adsorption in a metal–organic framework via introduction of oxygen

Separation of ethane from ethylene is a very important but challenging process in the petrochemical industry.Finding an alternative method would reduce the energy needed to make 170 million tons of ethylene manufactured worldwide each year.Adsorptive separation using C2H6-selective porous materials to directly produce high-purity C2H4 is more energy-efficient.We herein report the"reversed C2H6/C2H4 adsorption"in a metal–organic framework Cr-BTC via the introduction of oxygen on its open metal sites.The oxidized Cr-BTC(O2)can bind C2H6 over C2H4 through the active Cr-superoxo sites,which was elucidated by the gas sorption isotherms and density functional theory calculations.This material thus exhibits a good performance for the separation of 50/50 C2H6/C2H4 mixtures to produce 99.99%pure C2H4 in a single separation operation.

Using self-determination theory to identify organizational interventions to support coal mineworkers’ dust-reducing practices

Advancing the application of safety and health(S&H)technologies is likely to remain a value in the mining industry.However,any information that technologies generate must be translated from the organization to the workforce in a targeted way to result in sustainable change.Using a case study approach with continuous personal dust monitors(CPDMs),this paper argues for an organizational focus on technology integration.Although CPDMs provide mineworkers with near real-time feedback about their respirable coal dust exposure,they do not ensure that workers or the organization will continuously use the information to learn about and reduce exposure sources.This study used self-determination theory(SDT)to help three mines manage and communicate about information learned from the CPDM technology.Specifically,35 mineworkers participated in two mixed-method data collection efforts to discuss why they do or do not use CPDMs to engage in dust-reducing practices.Subsequently,the data was analyzed to better understand how organizations can improve the integration of technology through their management systems.Results indicate that using the CPDM to reduce sources of dust exposure is consistent with mineworkers’self-values to protect their health and not necessarily because of compliance to a manager or mine.

Inverted Organic Solar Cells with Improved Performance using Varied Cathode Buffer Layers

Organic solar cells with inverted planar heterojunction structure based on subphthalocya- nine and C60 were fabricated using several kinds of materials as cathode buffer layer （CBL）, including tris-8-hydroxy-quinolinato aluminum （Alq3）, bathophenanthroline （Bphen）, bathocuproine, 2,3,8,9,14,15-hexakis-dodecyl-sulfanyl-5,6,11,12,17,18-hexaazatrinaphthylene （HATNA）, and an inorganic compound of Cs2CO3. The influence of the lowest unoccupied molecular orbital level and the electron mobility of organic CBL on the solar cells perfor- mance was compared. The results showed that Alq3, Bphen, and HATNA could significantly improve the device performance. The highest efficiency was obtained from device with an- nealed HATNA as CBL and increased for more than 7 times compared with device without CBL. Furthermore~ the simulation results with space charge-limited current theory indicated that the Schottky barrier at the organic/electrode interface in inverted OSC structure was reduced for 27% by inserting HATNA CBL.

Motives Underlying Organic Food Consumption in Turkey： Impact of Health, Environment, and Consumer Values on Purchase Intentions

Raising ecological awareness and health concerns create question marks about healthiness and sustainability of conventional foods in customers＇ minds. Due to augmented mass media coverage of environmental problems, health concerns related to consumption of genetically modified food and/or chemical contaminants in food, and consumers＇ increasing interest in healthy nutrition and environmental protection, there is a growing interest for organic foods in all over the world. Growing interest for organic foods, and increasing production and demand in organic food market has made organic food consumption a significant topic of research. Although organic food market and demand for organic foods have also been growing in Turkey, literature regarding organic food consumption is not very extensive. Therefore, this study aims to understand the underlying motives for organic food consumption in Turkey, and to explore the factors affecting Turkish consumers＇ attitudes towards organic foods and the behavioral intention of Turkish consumers to purchase organic food by the help of the theory of reasoned action （TRA）. The results of 622 successful surveys used for this empirical research indicate that Turkish consumers＇ attitudes towards organic foods are determined by perception of organic foods, consumer values, and price perception, while their purchase intention is determined by health consciousness, perception of organic foods, consumer values, price perception, and environmental concerns.

A Simple Theoretical Approach of Aqueous Solutions of Salts and Organic Solvents in Paper Chromatography

The purpose of this study is to determine the properties of the solvents responsible of the chromatographic phenomenon. A simple and homogeneous system of ascending chromatography on paper is described, allowing varying only one of the factors constituting it. This method made it possible to determine constants by means of a simple equation. The validity of the method is deduced from the good agreement between its mathematical expression and the experimental values obtained.

Substituent Effects on the Photocatalytic Properties of a Symmetric Covalent Organic Framework

Symmetric covalent organic framework(COF)photocatalysts generally suffer from inefficient charge separation and short-lived photoexcited states.By performing density functional theory(DFT)and time-dependent density functional theory(TDDFT)calculations,we find that partial substitution with one or two substituents(N or NH_(2))in the linkage of the representative symmetric COF(N_(0)-COF)gives rise to the separation of charge carriers in the resulting COFs(i.e.,N_(1)-COF,N_(2)-COF,(NH_(2))1-N_(0)-COF,and(NH_(2))2-N_(0)-COF).Moreover,we also find that the energy levels of the highest occupied crystal orbital(HOCO)and the lowest unoccupied crystal orbital(LUCO)of the N_(0)-COF can shift away from or toward the vacuum level,depending on the electron-withdrawing or electron-donating characters of the substituent.Therefore,we propose that partial substitution with carefully chosen electron-withdrawing or electron-donating substituents in the linkages of symmetric COFs can lead to efficient charge separation as well as appropriate HOCO and LUCO positions of the generated COFs for specific photocatalytic reactions.The proposed rule can be utilized to further boost the photocatalytic performance of many symmetric COFs.

Direct and Indirect Excitons in Two-Dimensional Covalent Organic Frameworks

Highly luminescent bulk two-dimensional covalent organic frameworks(COFs)attract much attention recently.Origin of their luminescence and their large Stokes shift is an open question.After first-principles calculations on two kinds of COFs using the GW method and Bethe-Salpeter equation,we find that monolayer COF has a direct band gap,while bulk COF is an indirect band-gap material.The calculated optical gap and optical absorption spectrum for the direct excitons of bulk COF agree with the experiment.However,the calculated energy of the indirect exciton,in which the photoelectron and the hole locate at the conduction band minimum and the valence band maximum of bulk COF respectively,is too low compared to the fluorescence spectrum in experiment.This may exclude the possible assistance of phonons in the luminescence of bulk COF.Luminescence of bulk COF might result from exciton recombination at the defects sites.The indirect band-gap character of bulk COF originates from its AA-stacked conformation.If the conformation is changed to the AB-stacked one,the band gap of COF becomes direct which may enhance the luminescence.

The structural, electronic, and optical properties of organic–inorganic mixed halide perovskites CH_3NH_3Pb(I_(1-y)X_y)_3(X = Cl, Br)

Methylammmonium lead iodide perovskites（CH3NH3PbI3） have received wide attention due to their superior optoelectronic properties. We performed first-principles calculations to investigate the structural, electronic, and optical properties of mixed halide perovskites CH3NH3Pb（I（1-y）Xy）3（X = Cl, Br; y = 0, 0.33, 0.67）. Our results reveal the reduction of the lattice constants and dielectric constants and enhancement of band gaps with increasing doping concentration of Cl-/Br-at I-. Electronic structure calculations indicate that the valance band maximum（VBM） is mainly governed by the halide p orbitals and Pb 6 s orbitals, Pb 6 p orbitals contribute the conduction band minimum（CBM） and doping does not change the direct semiconductor material. The organic cation [CH3NH3]~＋does not take part in the formation of the band and only one electron donates to the considered materials. The increasing trends of the band gap with Cl content from y = 0（0.793 eV） to y = 0.33（0.953 eV） then to y = 0.67（1.126 eV）. The optical absorption of the considered structures in the visible spectrum range is decreased but after doping the stability of the material is improving.

UNBALANCED SELF-ORGANIZATION THEORYAND CAUSES OF CRUSTOBODY EVOLUTION

It is generally cousidered that the mantle creep-flow eurtent is the most important internal cause for erustobody evolution. In fact, the Cause, mantle creep-now current takes place just beneath erustobody. Aeeording to the principle that internal causes of a tning determine its development and evolution, a special attetion should be paid to the basic causea of crustobody evolution. Vnder the guidance of the unbalanced self-organization theory, the authors elueidate that the crustobody system is a far-away thermal balaneed system and an open system, and thete are nonlinear interactions between the essentials, positive feedbacks and frequent fluetuation in the erustobody system. Finally, the following conelusions are drawn: the nonlinear interactions in the erustobody system are the basic formation (main internal cause) for erustobody evolution ; Substance and energy gained from surroundings are the basic conditions (main external cause) of crustobody evolution;and the fluctuations theide the erustobody system are the direct induetive cause of its evolution.

Effect of metal catalyst on the mechanism of hydrogen spillover in three-dimensional covalent-organic frameworks

Hydrogen spillover mechanism of metal-supported covalent-organic frameworks COF-105 is investigated by means of the density functional theory, and the effects of metal catalysts M_4（Pt_4, Pd_4, and Ni_4） on the whole spillover process are systematically analyzed. These three metal catalysts exhibit several similar phenomena：（i） they prefer to deposit on the tetra（_4-dihydroxyborylphenyl） silane（TBPS） cluster with surface-contacted configuration;（ii） only the H atoms at the bridge site can migrate to 2,3,6,7,10,11-hexahydroxy triphenylene（HHTP） and TBPS surfaces, and the migration process is an endothermic reaction and not stable;（iii） the introduction of M_4 catalyst can greatly reduce the diffusion energy barrier of H atoms, which makes it easier for the H atoms to diffuse on the substrate surface. Differently, all of the H2 molecules spontaneously dissociate into H atoms onto Pt_4 and Pd_4clusters. However, the adsorbed H2 molecules on Ni_4 cluster show two types of adsorption states： one activated state with stretched H–H bond length of 0.88 ？A via the Kubas interaction and five dissociated states with separated hydrogen atoms. Among all the M_4 catalysts, the orders of the binding energy of M_4 deposited on the substrate and average chemisorption energy per H2 molecule are Pt_4〉Ni_4〉Pd_4. On the contrary, the orders of the migration and diffusion barriers of H atoms are Pt_4

Density Functional Theory Calculations of Charge-Induced Spin Polarization in Pentacene

Based on density functional theory （DFT） calculations, we investigate the spin-related properties of spinless-hole injected organic molecule pentacene （Pc）. DFT calculations reveal that there is spontaneous spin polarization in Pc when spinless-hole is injected. The chargeinduced magnetic moment of Pc increases linearly with the increasing of the extra hole charge amount and its maximum can be up to 1 μB per injected spinless-hole per Pc molecule. The magnetic moment is expected due to the injected unpaired charge. The injected hole will preferably ll the spin-splitted carbon pz orbitals, which makes the Pc molecule spin polarize.

Amino acids modified nanoscale zero-valent iron:Density functional theory calculations,experimental synthesis and application in the Fenton-like degradation of organic solvents

To improve the adsorption and catalytic performance of heterogeneous Fenton-like catalysts for oil wastes,amino acids were used to modify nanoscale zero-valent iron(AA@Fe^(0)),which were applied in the Fenton-like degradation of organic solvents(tributyl phosphate and n-dodecane,named TBP and DD).Twelve amino acids,i.e.,glycine(Gly),alanine(Ala),leucine(Leu),proline(Pro),phenylalanine(Phe),methionine(Met),cysteine(Cys),asparagine(Asn),serine(Ser),glutamic acid(Glu),lysine(Lys)and arginine(Arg),were selected and calculated by density functional theory(DFT).The optimized structure,charge distribution,the highest occupied molecular orbital(HOMO),the lowest unoccupied molecular orbital(LUMO),interaction region indicator(IRI)isosurface map and adsorption energy of AA@Fe^(0),AA@Fe^(0)-TBP and AA@Fe^(0)-DD were studied,which indicated that Fe is more likely to approach and charge transfer with-COO and-NH_(3) on theα-carbon of amino acids.There is strong attraction between Fe and–COO,and Van der Waals force between Fe and-NH_(3),respectively.In the interaction of AA@Fe^(0)with TBP and DD,Van der Waal force plays an important role.AA@Fe^(0)was synthesized in laboratory and characterized to investigate physicochemical properties.In Fenton-like degradation of organic solvents,the change of COD in water phase during the degradation process as well as the volume of the organic phase after the reaction were investigated.The results of calculations combined with experiments showed that Ser-modified Fe^(0)performed the best in these amino acids,with 98%removal of organic solvents.A possible catalytic mechanism was proposed in which amino acids acted a linking role between Fe and organic solvents,activating H_(2)O_(2)to generate hydroxyl radicals for the degradation of organic solvents.

Discussion on Rural Finanical Problems From the Perspective of Theory of Constaint

Inadequate rural financial services and low service efficiency lead to the situation that a large sum of money flows from rural areas to urban areas through commercial banks. The situation goes against the development of rural production and causes the extreme lack of rural capital, the difficuties in loaning and the prevalence of uaurious loan. In view of the problems exsited in rural financial system, the rural financial developmental trend, rural gross production, rural financial scale and rural financial efficiency from 1983 to 2008 are empirically analyzed by using the Pagano model in endogenous growth theory. The research assumes that, rural financial scale has positive relation with rural economic output, that is to say, the expansion of rural fiancial scale can facilitate the development of rural economy; the rural financial efficiency has negative relation with rural economic development. In Chinese rural areas, the economic development still relies on the expansion of rural fianance. However, at the same time of increasing the financial scale, the efficiency of rural finance is deceasing gradually. Thus, the support of rural finance on rural economic growth lies at the low level. Therefore, in view of the basic rerequisite of rural economic development, two solutions are adopted and Japanese and Kereaon experince are used. The measures are as follows. First, conducting organization innovation through promoting new village construction and gathering dispersed farmers to form rural cooperative organization to reduce trasaction cost. Second, transforming financial support from exogeneity to endogenity and marketizing rural finance so as to effectively solve the efficiency of rural finance.

The Ecological Ethical Implications of Latour’s Gaia Theory

Latour combines“the anthropocene”and“the Gaia Hypothesis”and comes up with his Gaia Theory:On the one hand,Latour believes that humans will be an important force in regulating the earth system;on the other hand,Latour puts forward his own“relational ethics”,arguing that all laws or rules that Gaia follows should be realized through the interaction of actors,and“the parliament of things”can unify the domain of necessity and the domain of freedom and turn the opposition between fact and value into the difference between“taking into account”and“arranging in rank order”.His position of“relational ethics”alleviates the opposition between social construction orientation and naturalism orientation in ecological ethics.The mechanisms and principles proposed by“the parliament of things”are of great value in ecological ethics,but they are faced with problems,such as the effectiveness of representatives and whether the parliament can achieve substantial outcomes.The idea of“community of shared future for mankind”,as a Chinese plan for ecological governance,can provide new ideas for solving the above problems of“the parliament of things”.

Improve Fractal Compression Encoding Speed Using Feature Extraction and Self-organization Network

Image compression consists of two main parts: encoding and decoding. One of the important problems of the fractal theory is the long encoding implementation time, which hindered the acceptance of fractal image compression as a practical method. The long encoding time results from the need to perform a large number of domain-range matches, the total encoding time is the product of the number of matches and the time to perform each match. In order to improve encoding speed, a hybrid method combining features extraction and self-organization network has been provided, which is based on the feature extraction approach the comparison pixels by pixels between the feature of range blocks and domains blocks. The efficiency of the new method was been proved by examples.

Application of Structuration Theory and Activity Theory in Enterprise Resources Planning Systems Implementation for Universities

An integration of organization culture in the conceptualization and development of Enterprise Resource Planning Systems （ERPs） is critical for an organization to reap potential benefits of the system. In this paper, the authors present an analytical approach through the Structuration Theory： How a university can assess its culture for the purposes of design and development of the ERPs. The authors extend the Structuration Theory by integrating it with the Activity Theory to provide the means of evaluating the activities that the system is to perform. The modified Orlikowski model is applied to depict the relationship between institutional properties, human agents, and technology in the university setup and how this offers a more inclusive approach to ERP systems development and implementation.

Magnetic Isotope Theory of the Origin of Life on Earth

The authors have proposed a new of magnetic isotope theory of life on Earth. According to this theory the initial impetus for the beginning of the synthesis of organic compounds is the impact of electromagnetic radiation from the sun and energy radioactive isotopes.

Rethinking Intellectual Capital Accounting Through Professional Sport Organizations

The purpose of this paper is to systematize sport accounting literature with intellectual capital(IC)lenses.Professional sport organizations are knowledge-based institutions,in which the IC plays a central role.IC is a significant driver for value creation for professional sport organizations and it is the expression of their market value.The relevance of IC in professional sport organizations allows us to delve into IC accounting research.Growing but highly fragmented literature focuses on accounting and reporting practices inside professional sport organizations,and analyzes single aspects of IC.As a starting point,we analyze the sport organizations’literature with the aim of investigating the IC value creation process.We then investigate IC accounting and reporting practices and the role of IC disclosure in relation to information transparency.The present work contributes to the extant literature by providing the“state of the art”of sport studies in accounting for IC.It also contributes to the extant literature by offering future avenues for advances in IC accounting research and theories.