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/ http://journalarticle.ukm.my/7175/ http://journalarticle.ukm.my/7175/1/08_Aijaz.pdf

id	ukm-7175
recordtype	eprints
spelling	ukm-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/
repository_type	Digital Repository
institution_category	Local University
institution	Universiti Kebangasaan Malaysia
building	UKM Institutional Repository
collection	Online Access
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/ http://journalarticle.ukm.my/7175/ http://journalarticle.ukm.my/7175/1/08_Aijaz.pdf
first_indexed	2023-09-18T19:48:57Z
last_indexed	2023-09-18T19:48:57Z
_version_	1777406089135915008

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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