Journal
OPTIK
Volume 127, Issue 21, Pages 10148-10157Publisher
ELSEVIER GMBH, URBAN & FISCHER VERLAG
DOI: 10.1016/j.ijleo.2016.08.007
Keywords
Semiconductors; Ab initio calculations; Electronic properties; Transport properties; Optical properties
Categories
Funding
- King Khalid University under the (Research Center for Advanced Materials Science) at King Khalid University, Kingdom of Saudi Arabia [RCAMS/KKU/001-16]
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Pyrazole compounds are gaining noteworthy attention in our daily life from better biological active to the semiconducting materials. Present work deals in depth study of indigenously synthesized pyrazole compound, i.e., 2-[(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)methylidene]indan-1,3-dione (DMPI) with respect to the structural, electronic, optical and charge transport properties. The ground and excited state geometries were optimized by applying density functional theory (DFT) and time dependent DFT, respectively. The frontier molecular orbitals (FMOs) have been spotlighted. The comprehensible intra-molecular charge transfer (ICT) from the highest occupied molecular orbital (HOMO) to the lowest unoccupied molecular orbital (LUMO) was observed. The absorption and emission wavelengths were studied at the TD-B3LYP/6-31G** level of theory. The total and partial density of states (T/PDOS) has been studied to understanding the contribution of different states in the electronic properties. The ionization potentials (IP), electron affinities (EA), reorganization energies, transfer integrals, intrinsic mobility and structure-property relationship have been discussed intensively. The smaller hole reorganization energy and superior transfer integral values resulting improved hole intrinsic mobility than the electron ones is revealing that DMPI would be better hole transport material. (C) 2016 Elsevier GmbH. All rights reserved.
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