Bulletin of the American Physical Society
APS March Meeting 2024
Monday–Friday, March 4–8, 2024; Minneapolis & Virtual
Session K04: New Properties of Moiré Materials II
3:00 PM–5:48 PM,
Tuesday, March 5, 2024
Room: L100D
Chair: Andrew Mannix, Stanford University
Abstract: K04.00001 : Structure Dependent Properties of 2D Organic Crystals on MoS2*
3:00 PM–3:12 PM
Presenter:
Stephanie M Amos
(University of Kansas)
Authors:
Stephanie M Amos
(University of Kansas)
Hartwin Peelaers
(University of Kansas)
The organic molecules perylenetetracarboxylic dianhydride (PTCDA) and perylenetetracarboxylic diimide (PTCDI) are similar in atomic structure and composition (the main difference being the end groups), but give rise to a different density of states when deposited on monolayer MoS2. To understand this experimental observation, we performed an in-depth investigation of these molecules using density functional theory [1]. We find that the highest occupied and the lowest unoccupied molecular orbitals split in energy for PTCDI when forming the monolayer structure. PTCDA does not have this splitting. We show that the splitting is related to the stacking of the molecules in the monolayer, and not due to the chemical structure of the molecules.
[1] K. Rijal, S. Amos, P. Valencia-Acuna, F. Rudayni, N. Fuller, H. Zhao, H. Peelaers, and W.-L. Chan, Nanoscale Periodic Trapping Sites for Interlayer Excitons Built by Deformable Molecular Crystal on 2D Crystal, ACS Nano 17, 7775 (2023).
*Work supported by DOE grant #DE-SC0024525
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