Theoretical Investigation of Structural Effects on the Charge Transfer Properties in Modified Phthalocyanines
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Theoretical Investigation of Structural Effects on the Charge Transfer Properties in Modied Phthalocyanines Patrick J. Dwyer and Stephen P. Kelty MRS Advances / Volume 1 / Issue 07 / January 2016, pp 453 - 458 DOI: 10.1557/adv.2015.47, Published online: 28 December 2015
Link to this article: http://journals.cambridge.org/abstract_S205985211500047X How to cite this article: Patrick J. Dwyer and Stephen P. Kelty (2016). Theoretical Investigation of Structural Effects on the Charge Transfer Properties in Modied Phthalocyanines. MRS Advances, 1, pp 453-458 doi:10.1557/adv.2015.47 Request Permissions : Click here
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MRS Advances © 2015 Materials Research Society DOI: 10.1557/adv.2015.47
Theoretical Investigation of Structural Effects on the Charge Transfer Properties in Modified Phthalocyanines Patrick J. Dwyer and Stephen P. Kelty Center for Computational Research Department of Chemistry and Biochemistry, Seton Hall University South Orange, New Jersey, 07079, U.S.A. ABSTRACT For efficient charge separation and charge transport in optoelectronic materials, small internal reorganization energies are desired. While many p-type organic semiconductors have been reported with low internal reorganization energies, few n-type materials with low reorganization energy are known. Metal phthalocyanines have long received extensive research attention in the field of organic device electronics due to their highly tunable electronic properties through modification of the molecular periphery. In this study, density functional theory (DFT) calculations are performed on a series of zinc-phthalocyanines (ZnPc) with various degrees of peripheral per-fluoroalkyl (-C3F7) modification. Introduction of the highly electron withdrawing groups on the periphery leads to a lowering in the energy of the molecular frontier orbitals as well as an increase in the electron affinity. Additionally, all molecules studies are found to be most stable in their anionic form, demonstrating their potential as n-type materials. However, the calculated internal reorganization energy slightly increases as a function of peripheral modification. By varying the degree of modification we develop a strategy for obtaining an optimal balance between low reorganization energy and high electron affinity for the development of novel n-type optoelectronic materials. INTRODUCTION Recent interest in the electronic structure and charge transport properties of organic semiconductors has focused on a number of promising application areas, including photovoltaic cells[1], light-emitting diodes [2,3], and field-effect transistors [4]. Although it is not expected that organic semiconductors will match or exceed the performance level of inorganic semiconductors, they do offer distinct advantages such as reduced materials and processing cost and in tenability [5]. Planar
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