New publication and open-source code: DECaNT (Diffusion of Excitons in Carbon NanoTubes)

PhD student Sam Belling, undergraduate student Yichen Li, former group members Dr. Amirhossein Davoody and Alex Gabourie, and Prof. Irena Knezevic coauthored the recently published “DECaNT: Simulation Tool for Diffusion of Excitons in Carbon Nanotube Films,” J. Appl. Phys. 129, 084301 (2021). [Publisher’s link] [Preprint on arXiv]

The corresponding open-source code: https://github.com/li779/DECaNT

Data on exciton diffusion constant in carbon nanotube films with various orientations and bundling — (a)–(c) Three film morphologies: (a) single random, (b) bundled random, and (c) parallel tubes. (d) and (e) Position–position correlation function versus time for two chiralities, (4,2) in (d) and (6,1) in (e), and each of the three morphologies depicted in the top row. For both chiralities, the parallel morphology increases cross-plane diffusion by eliminating tube orientation as a degree of freedom in the transfer-rate calculation.

Abstract: We present the numerical tool DECaNT (Diffusion of Excitons in Carbon NanoTubes) that simulates exciton transport in thin films of carbon nanotubes. Through a mesh of nanotubes generated using the Bullet Physics C++ library, excitons move according to an ensemble Monte Carlo algorithm, with the scattering rates that account for tube chirality, orientation, and distance. We calculate the diffusion tensor from the position–position correlation functions and analyze its anisotropy and dependence on the film composition, morphology, and defect density.