Ab initio study of the electronic structures and conduction properties of some novel low band-gap donor-acceptor polymers |
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Authors: | AK Bakhshi Geetika Gandhi |
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Institution: | Department of Chemistry University of Delhi, Delhi 110007, India |
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Abstract: | The results of the electronic structures and conduction properties of four novel donor-acceptor polymers based on polysilole, obtained on the basis of ab initio Hartree-Fock crystal orbital method using their optimized geometries, are reported. The repeat unit of these polymers consists of bicyclopentadisilole unit bridged by an electron-accepting group Y(Y=CCH2 in PSICH, CO in PSICF, CCF2 and CC(CN)2 in PSICN). All the polymers on the basis of their geometries and π-bond order values are found to have benzenoid-type electronic structures. Comparison of the important electronic properties such as ionization potential, electron affinity and band-gap of these polymers indicates PSICN to be the best candidate for intrinsic conductivity and reductive (n-) doping while PSICH is predicted to be the best candidate for oxidative (p-) doping. All these polymers are estimated to have band-gap values ranging between 1 and 2 eV. The low band-gap values of these polymers are rationalised on the basis of the patterns of their frontier orbitals. |
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Keywords: | 70 36 20 K |
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