Ehrlich-Schwoebel Effect for Organic Molecules: Direct Calculation of the Step Edge Barrier using Empirical Potentials
Abstract
The step edge barrier of a prototypical organic semiconductor molecule, 3,4,9,10-perylene-tetracaboxylic-dianhydride (PTCDA) has been analysed by means of calculations based on emperical potentials. The minimum energy path (MEP) has been calculated for a single molecule on a substrate of three molecular layers between equivalent minimum energy positions within two neighboring unit cells. To determine the step edge barrier, we have calculated the MEP over a step to a fourth layer of molecules. We found energy barriers of ED= 80 meV for in-layer diffusion and ES = 750 meV for step crossing, indicating a strong Ehrlich-Schwoebel effect for PTCDA.
Turn this paper into a lesson
ArcXiv compiles a structured reading guide from this paper's metadata: plain-English importance, contributions, prerequisite concepts, which sections to read first, flashcards, and a quiz. Grounded in the abstract, never invented.