The perylene-3,4,9,10-tetracarboxylic-dianhydride (PTCDA) and 1,4,5,8-naphthalene-tetracaboxylic-dianhydride (NTCDA) are planar pi-stacking organic molecules that have been shown to be excellent model compounds for studying the growth and optoelectro
nic properties of organic semiconductor thin films, particularly organic diodes. Some observations have shown that this molecules, particularly PTCDA a brick-like shaped molecule easily forms well-ordered films on various substrates due to its unique crystal structure which is characterized by flat lying molecules In this work we will explore some energetic and optical characteristics such as heats of formation, optic GAP energies, electronic transitions and others of novel tow layer systems of alternate layers of PTCDA and NTCDA by means of the semiempirical methods Parametric Model 3 (PM3) and Zerners Intermediate Neglect of Differential Overlap (ZINDO/S) in Configuration Interaction mode.
