Computationally Aided Design of a High-Performance Organic Semiconductor: The Development of a Universal Crystal Engineering Core

Herein, we describe the design and synthesis of a suite of molecules based on a benzodithiophene “universal crystal engineering core”. After computationally screening derivatives, a trialkylsilylethyne-based crystal engineering strategy was employed to tailor the crystal packing for use as the active material in an organic field-effect transistor. Electronic structure calculations were undertaken to reveal derivatives that exhibit exceptional potential for high-efficiency hole transport. The promising theoretical properties are reflected in the preliminary device results, with the computationally optimized material showing simple solution processing, enhanced stability, and a maximum hole mobility of 1.6 cm2 V−1 s−1

Polarized Raman scattering and infrared spectroscopy of a naturalmanganocolumbite single crystal.

A well-ordered natural manganocolumbite single crystal of high quality was used as a prototype for the first determination of the polarized optical phonon modes of materials with the columbite structure. Electron microprobe and X-ray diffraction characterizations determined the chemical formula asMn0.60Fe0.40(Nb0.80Ta0.20)2O6, a cationic ordering of 81%, and the crystal structure as belonging to the Pbcn group. Polarized Raman and infrared-reflectivity spectroscopies on oriented samples allowed us to discern 50 of the 54 predicted gerade (Raman) modes and 31 of the 38 predicted ungerade (infrared) modes for the columbite structure. The selection rules were verified, and polarization leaks only due to slight sample misorientation, confirming the high purity, ordering and quality of the material. From the polar phonon spectra, intrinsic dielectric merit factors = 29.2 and of 64 THz were determined, showing adequate values for designing applications in microwave circuitry

Preparation, characterization and electrical conduction mechanism of polyaniline/ordered mesoporous silica composites

In this work, we have shown the preparation of polyaniline (PANI) and mesoporous ordered silica (SBA-15) composites. PANI/SBA-15 composites with different weight ratios were prepared in order to evaluate the electrical conduction mechanism. the analysis of the differential activation energy was carried out for composites, allowing the classification of the variable range hopping as one dimensional for the composites. the hopping parameter as a function of the sample mass ratio indicates that the insertion of aniline into the mesopores improves its intrinsic conductivity. A fibrilar morphology of the conducting PANI is formed by a controlled amount of the added polymer into SBA-15. It was confirmed by SEM and TEM analysis that the composites prepared with different PANI contents have different morphologies, indicating that the amount of polyaniline is crucial to obtain distinct morphologies. SAXS, NAI, TEM and SEM show that SBA-15 maintains its structure even after the polymerization process and the polymer is dispersed on the inorganic matrix. the parameters determined by the investigation of variable range hopping conduction by the differential activation energy method show that the PANI produced in these composites have higher electrical conductivity than pure PANI, possibly due to the improvement of the interparticle, interchain and intrachain processes for the charge transport, which are intimately related to the polymer morphology, fact coherent with SEM and TEM data. (C) 2013 Elsevier B.V. All rights reserved.Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)INEO/INCTFundação de Amparo à Pesquisa do Estado de Minas Gerais (FAPEMIG)Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)Universidade Federal de São Paulo, Inst Ciencias Ambientais Quim & Farmaceut, LMH, BR-09913030 Diadema, SP, BrazilUniv Fed Itajuba, Inst Ciencias Exatas, Dept Fis & Quim, BR-37500903 Itajuba, MG, BrazilUniv Fed Sao Carlos, Lab Mat Polimer & Biossorventes, BR-13600970 Araras, SP, BrazilUniversidade Federal de São Paulo, Inst Ciencias Ambientais Quim & Farmaceut, LMH, BR-09913030 Diadema, SP, BrazilFAPESP: 2007/50742-2CNPq: 577315/2008-0Web of Scienc