RESUMO
The article show the date associated with the work previously reported "Design, theoretical and correlation of the electronic and optical properties of diethynylphenylthiophene as photovoltaic materials", https://doi.org/10.1016/j.molstruc.2019.127093[1]. The authors reported graphics and tables building from of p-PDT, m-PDT, o-PDT, p-ZnPDT, m -ZnPDT and o-ZnPDT calculations as raw date, with the aim of to show electronic and optical properties, which can be analyzed by the reader. In this context, there exists an important number of renewable energies that are substituting the oil and the charcoal be used in the energetic supply. One of these alternatives is the use of solar cells, which can be use in diverse areas like telecommunications, remote systems of monitoring, lighting systems, water treatment systems, and products of consumption. The employment of the organic photovoltaic technology and photosensitized organic materials are based on the use of molecular organic materials for coverings for ceiling and windows of a house that allow the storage of energy. The OPVs and DSSC present π conjugated systems, giving them a high electronic relocated density, which allows catching the radiations with an energy range of wavelengths between 400 and 800 nm. The systems are derived of diethynylphenylthiophene (LMWOM) coupled to phenyldiamine (PD) as spacer, forming hyper conjugated macrocycles (p-PDT, m-PDT, o-PDT, p-ZnPDT, m -ZnPDT and o-ZnPDT). On the other hand, it is reported process electronic relationship with material sensitized and the bibliographic support of the publication topic.
RESUMO
In this work, microwave synthesis, chemical, optical and electrochemical characterization of three small organic molecules, TPA-TPD, TPA-PT-TPD and TPA-TT-TPD with donor-acceptor structure and their use in organic photovoltaic cells are reported. For the synthesis, 5-(2-ethylhexyl)-4H-thieno[3,4-c]pyrrole-4,6(5H)-dione was used as electron withdrawing fragment while the triphenylamine was used as electron donating fragment. Molecular electronic geometry and electronic distribution density were established by density functional theory (DFT) calculations and confirmed by optical and chemical characterization. These molecules were employed as electron-donors in the active layer for manufacturing bulk heterojunction organic solar cells, where [6,6]-phenyl C71 butyric acid methyl ester (PC71BM) was used as electron-acceptor. As cathode, Field's metal (FM), an eutectic alloy (Bi/In/Sn: 32.5%, 51%, and 16.5%, respectively) with a melting point above 62 °C, was easily deposited by drop casting under vacuum-free process and at air atmosphere. Prepared devices based on TPA-TPD:PC71BM (1:4 w/w ratio) presented a large VOC = 0.97 V, with JSC = 7.9 mA/cm², a FF = 0.34, then, a power conversion efficiency (PCE) of 2.6%.