• Proceeding of EDISON Challenge
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• 2013.04a
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• pp.243-245
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• 2013

Topological insulator (TI) has non-trivial metallic surface states and has provoked many studies of property of this metarial. One of TI, $Bi_2Se_3$ is the promising metarial due to application of quantum devices. We investigate the effect of Ag adatom in the $Bi_2Se_3$ (111) surface. The silver atom prefers to locate within the vdW gap between the QLs rather than on the top surface. The effect of Ag adsorption is the rise of the Fermi level implying that the adsorbed Ag atoms behave like electron donors.

• Bulletin of the Korean Chemical Society
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• v.35 no.6
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• pp.1647-1653
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• 2014

9,10-Bis(bromomethyl)phenanthrene reacted with fullerenes via a Diels-Alder reaction to give phenanthrene-substituted fullerene mono-adducts (PCMA) and bis-adducts (PCBA) as electron acceptors for organic photovoltaic cells (OPVs). The syntheses of the fullerene derivatives were confirmed by $^1H$ $^{13}C$ NMR spectroscopy and MALDI-TOF mass spectrometry. PCMA and PCBA showed better light absorption in the UV-visible region than $PC_{61}BM$. Their electrochemical properties were measured using cyclic voltammetry. Accordingly, the lowest unoccupied molecular orbital (LUMO) energy levels of PCMA and PCBA were -3.66 and -3.57 eV, respectively. Photovoltaic cells were fabricated with a ITO/PEDOT:PSS/poly(3-hexylthiophene)(P3HT):acceptor/LiF/Al configuration, where P3HT and PCBA are the electron donors and acceptors, respectively. The polymer solar cell fabricated using the P3HT:PCBA active layer showed a maximum power conversion efficiency of 0.71%.

• Bulletin of the Korean Chemical Society
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• v.34 no.11
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• pp.3211-3217
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• 2013

Density functional theory (DFT) and time-dependent DFT (TD-DFT) calculations have been employed to investigate the molecular structures and absorption spectra of three D-${\pi}$-A-type organic dyes (C1-1, D5 and TH208) containing identical ${\pi}$-spacers and electron acceptors, but different aromatic amine electron-donating groups (tetrahydroquinoline, triphenylamine and phenothiazine). The coplanar geometries indicate that the strong conjugation is formed in the dyes. The electronic structures suggest that the intramolecular charge transfer from the donor to the acceptor occurs, and the electron-donating ability of tetrahydroquinoline is stronger than those of triphenylamine and phenothiazine. The computed orbital energy levels of these dyes confirm that the electrons could be injected from the excited dyes to the semiconductor conduction band and the oxidized dyes could be reduced effectively by electrolyte. The TD-DFT results show that the CAM-B3LYP/6-31+G(d, p) is suitable for calculating the absorption spectra. The first absorption band for these dyes is assigned to the HOMO${\rightarrow}$LUMO and HOMO-1${\rightarrow}$LUMO transitions.

• Bulletin of the Korean Chemical Society
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• v.34 no.4
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• pp.1108-1114
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• 2013

Photochemical reactions of fluoro- vs. nonfluoro-substituted polymethylenoxy chain linked phthalimide were carried out to explore how electronegative fluorine atoms inside the donor chain influence photocyclization reaction efficiencies and to briefly determine the alkali metal binding properties of the photoproducts. The results of this study show that the fluorine-substituted donor chain linked phthalimide undergoes inefficient photocyclization via single electron transfer (SET)-induced excited state pathways to generate 14-membered cyclic amidol compared to nonfluoro-analog due to low electron donor ability of the terminal oxygen donor site. These results show that photoinduced intramolecular SET processes arising from ${\alpha}$-silyl ether electron donors to phthalimides are largely dependent on the kinds of substituents inside donor chain. Finally, a preliminary study with the cyclic amidols generated in this effort showed that they have weak alkali metal cation binding properties regardless of absence/presence of fluoro-substituents.

• Journal of Soil and Groundwater Environment
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• v.11 no.2
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• pp.22-37
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• 2006

The applicability of biobarrier or in situ microbial filter technology for the remediation of groundwater contaminated with chlorinated solvent was investigated through batch microcosm study. The efficiency and rates of reductive dechlorination of tetrachloroethylene (PCE) are known to be highly dependent on hydrogen concentration. In this study, the effect of electron donors on the reductive dechlorination of PCE was investigated using vermicompost (or worm casting) and peat as a biobarrier medium. The effect of organic acids (lactate, butyrate and benzoate), yeast extract and vitamin $B_{12}$ on the reductive dechlorination was investigated. In the absence of biobarrier medium (adsorbent), addition of electron donors stimulated the dechlorination rate of PCE compared to the control experiment (i.e., no electron donor added). Among the treatments, addition of lactate or lactate/benzoate as hydrogen donor exhibited the highest dechlorination rate ($k_1=0.0260{\sim}0.0266\;day^{-1}$). In case of using vermicompost as a biobarrier medium, amendment of lactate/benzoate exhibited the highest dechlorination rate following with a pseudo-first-order degradation rate constant of $k_1=0.0849\;day^{-1}$. In contrast, when Pahokee peat was used as a biobarrier medium, either butyrate or lactate addition exhibited the highest dechlorination rate with $k_1$ values of 0.1092 and $0.1067\;day^{-1}$, respectively. The results of this study showed the potential applicability of in situ biobarrier technology using vermicompost or peat as a barrier material for the remediation of groundwater contaminated with chlorinated solvent.

• Bulletin of the Korean Chemical Society
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• v.35 no.5
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• pp.1391-1396
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• 2014

In the present study, ten metal free non-linear optical (NLO) compounds have been designed. These compounds have designed by structural modification of (2-cyano-5-(4-(phenyl(4-vinylphenyl)amino)phenyl) penta-2,4-dienoic acid (TC4). Density functional theory was used for structure optimization and determination of photo-physical properties. These compounds contain triphenylamine as electron-donor and cyanoacrylic acid as acceptor. Five ${\pi}$-spacers are used to connect the donor and acceptor. Two auxiliary donors are also used to assist the donor. Results of this study indicate that stronger electron-donating auxiliary groups and longer ${\pi}$-conjugation enhance NLO response. Major absorption peaks of all systems were in the visible region. These absorption peaks are associated with the ${\pi}-{\pi}^*$ transitions of the entire molecule. From calculations it is clear that all system will be good NLO material. The present calculations will provide new ways for experimentalists to synthesize high-performance NLO material.

• 전기의세계
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• v.17 no.2
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• pp.16-26
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• 1968

Cds is possible to add excess donors and to compensate partially using other group metals as acceptors. The impurities can ble incorporated either during crysta growth or by diffusion into a bulkcrystal. The addition of rimpurities leads also to the production of vacancies in a manner depending on the atmosphere surrounding the crystal during growth, during the diffusion process or using bulk. Cds of the mentioned above affects spectral sensitivity, speed of response, the variation on photocurrent, electron life time, and decay of photoconductivity with temperature and with intensity of illumination. In the work to be deseribed, these properties have been studied between liquid nitrogen and room temperature. In addition, the electron trap distribution has been correlated with speed of response, variation of photocurrent with temperature in various atmosphere. Four major trapping levels have been observed, and their identification with impurity and vacancy levels is discussed. And also the effects of lattice imperfections on the photoconductive properties CdS were investigated in detail.

• Proceedings of the Korean Society of Dyers and Finishers Conference
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• 2011.03a
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• pp.62-62
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• 2011

Intramolecular charge transfer (ICT) system has received great attentions due to their promising optoelectronic properties For the efficient ICT of the chromophore, their organic compound mainly consists of strong electron donors (e.g. $NR_2$ or OR groups) and acceptors (e.g. CN or $NO_2$ groups). According to the molecular design and synthesis, the ICT compounds can be extended in many application fields. In this study, we have synthesized ICT compounds having a strong electron acceptor and donor. These novel ICT compounds were easily synthesized by a previously described method with some modifications. Their single crystals were grown and their structures were solved and described in this presentation.

• 전기의세계
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• v.20 no.6
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• pp.19-21
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• 1971

Permittivities are closely related to lattice vibrations and dispersions relations, and this paper deals with the tensor permittivities which include the effect of diffusion. It is a great convenience in the consideration of plasma waves to treat the plasma as a dielectric medium with its circumference. And, on the assumption that the motion of the ionized donors be neglected the general expression from which the tensor permittivity can be derived is derived from the view point that the plasma can be treated as a hydrodynamical fluid. The effect of diffusion appears as perturbation terms in the tensor permittivities of the non-streaming solid state electron magnetoplasmas and affects no influence on the anisotropic terms in the specific configuration.

• Bulletin of the Korean Chemical Society
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• v.28 no.12
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• pp.2369-2376
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• 2007

N2O has been found from experimental and theoretical considerations to bind on-top to the Pd(110) surface in a tilted end-on fashion via its terminal N atom. We use a frontier orbital description of the bonding interactions in the Pd-N2O system to obtain molecular insight into the catalytic mechanism of the activation of N2O by the Pd(110) surface giving rise to the formation of N2 and O on the surface. For the tilted end-on N2O binding mode, the LUMO 3π of N2O has good overlap with the Pd dσ and dπ orbitals which can serve as the electron donors. The donor-acceptor orbital overlap is favorable for electron transfer from Pd to N2O and is expected to dominate the surface reaction pathway of N2O decomposition.