Premium
In silico investigation of the coumarin‐based organic semiconductors for the possible use in organic electronic devices
Author(s) -
Siddiqui Shamoon Ahmad
Publication year - 2019
Publication title -
journal of physical organic chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.325
H-Index - 66
eISSN - 1099-1395
pISSN - 0894-3230
DOI - 10.1002/poc.3905
Subject(s) - homo/lumo , chemistry , coumarin , density functional theory , computational chemistry , dipole , molecular orbital , photochemistry , molecule , organic chemistry
Abstract First principle calculations were carried out to investigate the electron injection, electron coupling, electronic, and photophysical properties of two coumarin derivatives coumarin 102 and coumarin 153. The initial molecular geometries of both derivatives were optimized in the ground state using density functional theory in conjugation with B3LYP functional and 6‐31G(d,p) basis set. The highest occupied molecular orbital (HOMO) of coumarin 102 and coumarin 153 were observed beneath the redox couple, whereas the lowest unoccupied molecular orbital (LUMO) of both coumarin derivatives were observed above the conduction band of TiO 2 . The time‐dependent density functional theory has been used to calculate the excitation energies at PCM‐CAM‐B3LYP/6‐31G(d,p) level. Based upon the calculation of hole reorganization energy λ h and electron reorganization energy λ e , it has been observed that both coumarin 102 and coumarin 153 are hole transport materials. The electronic coupling constant, electron injection, and light harvesting efficiencies of these coumarin derivatives are higher than coumarin. This clearly indicates that these derivatives would be excellent photosensitizers. Finally, the effect of electric field on the dipole moment, HOMO, LUMO, and HOMO‐LUMO gap has been thoroughly observed to check the competency of these derivatives for the possible use in organic field effect transistors.