First principles investigations of electronic, photoluminescence and charge transfer properties of the Naphtho[2,1-b:6,5-b′]difuran and its derivatives for OFET
We have designed new derivatives of naphtha [2,1-b:6,5-b′] difuran as DPNDF-CN1 and DPNDF-CN2. The molecular structures of DPNDF, its derivatives DPNDF-CN1 and DPNDF-CN2 have been optimized at the ground (S0) and first excited (S1) states using density functional theory (DFT) and time-dependent dens...
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Universiti Kebangsaan Malaysia
2014
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my-ukm.journal.71752016-12-14T06:43:18Z http://journalarticle.ukm.my/7175/ First principles investigations of electronic, photoluminescence and charge transfer properties of the Naphtho[2,1-b:6,5-b′]difuran and its derivatives for OFET Aijaz Rasool Chaudhry, Ahmed, R. Ahmad Irfan, Shaari, A. Hasmerya Maarof, Abdullah G. Al-Sehemi, We have designed new derivatives of naphtha [2,1-b:6,5-b′] difuran as DPNDF-CN1 and DPNDF-CN2. The molecular structures of DPNDF, its derivatives DPNDF-CN1 and DPNDF-CN2 have been optimized at the ground (S0) and first excited (S1) states using density functional theory (DFT) and time-dependent density functional theory (TD-DFT), respectively. Then the highest occupied molecular orbitals (HOMOs), the lowest unoccupied molecular orbitals (LUMOs), photoluminescence properties, electron affinities (EAs), reorganization energies (λs) and ionization potentials (IPs) have been investigated. The balanced λ(h) and λ(e) showed that DPNDF, DPNDF-CN1 and DPNDF-CN2 would be better charge transport materials for both hole and electron. The effect of attached acceptors on the geometrical parameters, electronic, optical and charge transfer properties have also been investigated. Universiti Kebangsaan Malaysia 2014-06 Article PeerReviewed application/pdf en http://journalarticle.ukm.my/7175/1/08_Aijaz.pdf Aijaz Rasool Chaudhry, and Ahmed, R. and Ahmad Irfan, and Shaari, A. and Hasmerya Maarof, and Abdullah G. Al-Sehemi, (2014) First principles investigations of electronic, photoluminescence and charge transfer properties of the Naphtho[2,1-b:6,5-b′]difuran and its derivatives for OFET. Sains Malaysiana, 43 (6). pp. 867-875. ISSN 0126-6039 http://www.ukm.my/jsm/ |
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We have designed new derivatives of naphtha [2,1-b:6,5-b′] difuran as DPNDF-CN1 and DPNDF-CN2. The molecular structures of DPNDF, its derivatives DPNDF-CN1 and DPNDF-CN2 have been optimized at the ground (S0) and first excited (S1) states using density functional theory (DFT) and time-dependent density functional theory (TD-DFT), respectively. Then the highest occupied molecular orbitals (HOMOs), the lowest unoccupied molecular orbitals (LUMOs), photoluminescence properties, electron affinities (EAs), reorganization energies (λs) and ionization potentials (IPs) have been investigated. The balanced λ(h) and λ(e) showed that DPNDF, DPNDF-CN1 and DPNDF-CN2 would be better charge transport materials for both hole and electron. The effect of attached acceptors on the geometrical parameters, electronic, optical and charge transfer properties have also been investigated. |
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Aijaz Rasool Chaudhry, Ahmed, R. Ahmad Irfan, Shaari, A. Hasmerya Maarof, Abdullah G. Al-Sehemi, |
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Aijaz Rasool Chaudhry, Ahmed, R. Ahmad Irfan, Shaari, A. Hasmerya Maarof, Abdullah G. Al-Sehemi, First principles investigations of electronic, photoluminescence and charge transfer properties of the Naphtho[2,1-b:6,5-b′]difuran and its derivatives for OFET |
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Aijaz Rasool Chaudhry, Ahmed, R. Ahmad Irfan, Shaari, A. Hasmerya Maarof, Abdullah G. Al-Sehemi, |
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Aijaz Rasool Chaudhry, |
title |
First principles investigations of electronic, photoluminescence and charge transfer properties of the Naphtho[2,1-b:6,5-b′]difuran and its derivatives for OFET |
title_short |
First principles investigations of electronic, photoluminescence and charge transfer properties of the Naphtho[2,1-b:6,5-b′]difuran and its derivatives for OFET |
title_full |
First principles investigations of electronic, photoluminescence and charge transfer properties of the Naphtho[2,1-b:6,5-b′]difuran and its derivatives for OFET |
title_fullStr |
First principles investigations of electronic, photoluminescence and charge transfer properties of the Naphtho[2,1-b:6,5-b′]difuran and its derivatives for OFET |
title_full_unstemmed |
First principles investigations of electronic, photoluminescence and charge transfer properties of the Naphtho[2,1-b:6,5-b′]difuran and its derivatives for OFET |
title_sort |
first principles investigations of electronic, photoluminescence and charge transfer properties of the naphtho[2,1-b:6,5-b′]difuran and its derivatives for ofet |
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Universiti Kebangsaan Malaysia |
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2014 |
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http://journalarticle.ukm.my/7175/1/08_Aijaz.pdf http://journalarticle.ukm.my/7175/ http://www.ukm.my/jsm/ |
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1643737030183616512 |
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