Title of article :
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/Authors :
CHAUDHRY, AIJAZ RASOOL King Khalid University - Faculty of Science - Department of Physics, Saudi Arabia , CHAUDHRY, AIJAZ RASOOL Universiti Teknologi Malaysia - Faculty of Science - Department of Physics, Malaysia , AHMED, R. Universiti Teknologi Malaysia - Faculty of Science - Department of Physics, Malaysia , IRFAN, AHMAD King Khalid University - Faculty of Science - Department of Chemistry, Saudi Arabia , SHAARI, A. Universiti Teknologi Malaysia - Faculty of Science - Department of Physics, Malaysia , MAAROF, HASMERYA Universiti Teknologi Malaysia - Faculty of Science - Department of Chemistry, Malaysia , AL-SEHEMI, ABDULLAH G. King Khalid University - Faculty of Science, Center of Excellence for Advanced Materials Research - Department of Chemistry, Unit of Science and Technology, Saudi Arabia
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
