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Ab initio investigation of 2,2′‐bis(4‐trifluoromethylphenyl)‐5,5′‐bithiazole for the design of efficient organic field‐effect transistors
Author(s) -
Siddiqui Shamoon Ahmad,
AlHajry Ali,
AlAssiri M. S.
Publication year - 2016
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.25034
Subject(s) - homo/lumo , ionization energy , adiabatic process , density functional theory , electron affinity (data page) , ab initio , molecular orbital , chemistry , electron , ionization , atomic physics , molecular physics , computational chemistry , physics , molecule , organic chemistry , ion , quantum mechanics
The initial molecular structure of 2,2′‐bis(4‐trifluoromethylphenyl)‐ 5,5′‐bithiazole has been optimized in the ground state using density functional theory (DFT). The distribution patterns of highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) have also been evaluated. To shed light on the charge transfer properties, we have calculated the reorganization energy of electron λ e , the reorganization energy of hole λ h , adiabatic electron affinity (EA a ), vertical electron affinity (EA v ), adiabatic ionization potential (IP a ), and vertical ionization potential (IP v ) using DFT. Based on the evaluation of hole reorganization energy, λ h , and electron reorganization energy, λ e , it has been predicted that 2,2′‐bis(4‐trifluoromethylphenyl)‐5,5′‐bithiazole would be a better electron transport material. Finally, the effect of electric field on the HOMO, LUMO, and HOMO–LUMO gap were observed to check its suitability for the use as a conducting channel in organic field‐effect transistors. © 2015 Wiley Periodicals, Inc.