Electronic Emition Properties of Bi Layer Novel Organic Semiconductor Systems

TL;DR

This study investigates the electronic and optical properties of novel bilayer organic semiconductor systems composed of PTCDA and NTCDA using semiempirical computational methods, aiming to understand their potential for optoelectronic applications.

Contribution

It introduces a new bilayer system of PTCDA and NTCDA and analyzes their energetic and optical properties using PM3 and ZINDO/S methods, providing insights into their electronic behavior.

Findings

Well-ordered bilayer films formed due to molecular structure

Calculated heats of formation and optical gaps

Identified electronic transition characteristics

Abstract

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 optoelectronic 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 Zerner's Intermediate Neglect of Differential Overlap (ZINDO/S) in Configuration Interaction mode.