Sains Malaysiana 43(6)(2014): 867–875

 

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

(Prinsip Pertama Kajian Elektronik, Fotopendarkilau dan Ciri Pemindahan Cas Nafto

[2,1-b :6,5-b ‘] difuran dan Terbitannya untuk OFET)

 

 

AIJAZ RASOOL CHAUDHRY13, R. AHMED1*, AHMAD IRFAN4, A. SHAARI1, HASMERYA MAAROF2& ABDULLAH G. AL-SEHEMI45

 

1Department of Physics, Faculty of Science, Universiti Teknologi Malaysia, UTM Skudai, 81310 Johor, Malaysia

 

2Department of Chemistry, Faculty of Science, Universiti Teknologi Malaysia, UTM Skudai,

81310 Johor, Malaysia

 

3Department of Physics, Faculty of Science, King Khalid University, Abha 61413

P.O. Box 9004, Saudi Arabia

 

4Department of Chemistry, Faculty of Science, King Khalid University, Abha 61413

P.O. Box 9004, Saudi Arabia

 

5Unit of Science and Technology, Faculty of Science, King Khalid University, Abha 61413

P.O. Box 9004, Saudi Arabia

6Center of Excellence for Advanced Materials Research, King Khalid University, Abha 61413

P.O. Box 9004, Saudi Arabia

 

Diserahkan: 1 April 2013/Diterima: 17 Disember 2013

 

ABSTRACT

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.

 

Keywords: Computer modeling and simulation; electronic materials; first principle calculations; organic semiconductors; photoluminescence

 

ABSTRAK

Kami telah mereka bentuk terbitan baru nafta [2,1-b :6,5-b] difuran sebagai DPNDF-CN1 dan DPNDF-CN2. Struktur molekul DPNDF, terbitannya DPNDF-CN1 dan DPNDF-CN2 telah dioptimumkan pada keadaan asas (S0) dan teruja pertama (S1) masing-masing dinyatakan menggunakan teori ketumpatan berfungsi (DFT) dan teori ketumpatan berfungsi bersandarkan masa (TD-DFT). Maka orbital molekul berisi tertinggi (HOMOs), orbital molekul tak berisi terendah (LUMOs), ciri-ciri fotopendarkilau, kesamaan elektron (EA), tenaga penyusunan semula (λs) dan keupayaan pengionan (IP) telah dikaji. λ(h) dan λ(e) yang seimbang menunjukkan bahawa DPNDF, DPNDF-CN1 dan DPNDF-CN2 merupakan bahan-bahan angkutan cas yang baik untuk kedua-dua lohong dan elektron. Kesan pengepilan penerima ke atas parameter geometri, sifat pemindahan elektronik, optik dan cas juga telah dikaji.

 

Kata kunci: Bahan-bahan elektronik; fotopendarkilau; pemodelan komputer dan simulasi; pengiraan prinsip pertama; semikonduktor organik

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*Pengarang untuk surat-menyurat; email: rashidahmed@utm.my

 

 

 

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