Theoretical studies of poly(para-phenylene vinylene) (PPV) and poly(para-phenylene) (PPP) |
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| Affiliation: | 1. Center for Computational Materials Science, University of Malakand, Chakdara, Dir (L), Pakistan;2. Department of Physics, University of Malakand, Chakdara, Dir (L), Pakistan;3. Department of Chemistry, University of Malakand, Chakdara, Dir (L), Pakistan;1. Faculty of Chemistry, University of Bialystok, Cio?kowskiego 1K, 15-245 Bialystok, Poland;2. Institute of Physics, Polish Academy of Sciences, Lotników 32/46, 02-668 Warsaw, Poland;1. Institute of Metallurgy and Materials Science of Polish Academy of Sciences, Cracow, Poland;2. Academic Centre for Materials and Nanotechnology, AGH, University of Science and Technology, Cracow, Poland;3. Department of Strength and Fatigue of Materials and Structures, AGH University of Science and Technology, Cracow, Poland;4. Department of Stratigraphy and Paleontology, University of Granada, Granada, Spain;1. Department of Materials Science, Indian Association for the Cultivation of Science, Kolkata, 700 032, India;2. Department of Physics, Government General Degree College at Chapra, Shikra, Padmamala, Nadia, 741123, India;3. Department of Chemical Sciences, Indian Institute of Science Education and Research, Kolkata, Mohanpur, West Bengal, 741246, India;1. Institute of Chemistry, University of Bialystok, Ciolkowskiego 1K, 15-245 Bialystok, Poland;2. Department of Chemistry, 1155 Union Circle, #305070, University of North Texas, Danton, TX 76203-5017, USA;1. Pós-Graduação em Engenharia Elétrica, Universidade Federal do Pará, 66075-900 Belém, PA, Brazil;2. Departamento de Ciências Naturais, Universidade do Estado do Pará, 68745-000 Castanhal, PA, Brazil;3. Instituto de Física, Universidade Federal do Rio de Janeiro, 21941-972 Rio de Janeiro, RJ, Brazil;4. Departamento de Física, Universidade Federal do Pará, 66075-110 Belém, PA, Brazil;5. Department of Physics and Quantum Theory Project, University of Florida, 32611 Gainesville, FL, USA |
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| Abstract: | The electroluminescence from PPV and the blue light emission from PPP constitute exciting subjects of study. The band gap of these semiconducting polymers can be engineered in a wide range from red to ultraviolet by structural changes made on them. In the present work, we present a theoretical approach based on semiempirical and ab initio total energy and force calculations of PPV and PPP. We perform a conformational analysis in order to investigate the connection between their structural, optical and electronic properties. We use the large cell approach, in connection with the semiempirical quantum method Extended Hückel (BICON-CEDiT code) and the density functional theory (DFT) within the full-potential linearized augmented-plane-wave method (FPLAPW) as implemented in the computational code WIEN2k. Our results are compared to other calculations and to optical absorption measurements. |
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