Abstract
Organic light emitting diodes (OLEDs) have attracted electronics industry due to their lightweight, compactness, faster switching, flexibility etc. The N,N,N’,N’-tetraphenyl-1,4-phenylenediamine (TPA) is employed as a hole transporting material in OLEDs. Herein, we analyze molecular structure of CH3-functionalized TPA and compare their properties with TPA using Density Functional Theory (DFT) method. We have substituted CH3 in two diagonally placed phenyl ring systems at para- and meta- positions; and calculated dipole moment, mean polarizability, frontier orbitals energy and energy gap to compare their molecular properties. Our findings suggest that CH3 substituted at para-position of TPA may be better hole-transporting material for OLEDs.
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