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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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Main Authors: Aijaz Rasool Chaudhry,, Ahmed, R., Ahmad Irfan,, Shaari, A., Hasmerya Maarof,, Abdullah G. Al-Sehemi,
Format: Article
Language:English
Published: Universiti Kebangsaan Malaysia 2014
Online Access:http://journalarticle.ukm.my/7175/1/08_Aijaz.pdf
http://journalarticle.ukm.my/7175/
http://www.ukm.my/jsm/
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spelling 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/
institution Universiti Kebangsaan Malaysia
building Perpustakaan Tun Sri Lanang Library
collection Institutional Repository
continent Asia
country Malaysia
content_provider Universiti Kebangsaan Malaysia
content_source UKM Journal Article Repository
url_provider http://journalarticle.ukm.my/
language English
description 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.
format Article
author Aijaz Rasool Chaudhry,
Ahmed, R.
Ahmad Irfan,
Shaari, A.
Hasmerya Maarof,
Abdullah G. Al-Sehemi,
spellingShingle 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
author_facet Aijaz Rasool Chaudhry,
Ahmed, R.
Ahmad Irfan,
Shaari, A.
Hasmerya Maarof,
Abdullah G. Al-Sehemi,
author_sort 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
publisher Universiti Kebangsaan Malaysia
publishDate 2014
url http://journalarticle.ukm.my/7175/1/08_Aijaz.pdf
http://journalarticle.ukm.my/7175/
http://www.ukm.my/jsm/
_version_ 1643737030183616512
score 13.18916

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