Bulletin of the American Physical Society
2023 APS March Meeting
Volume 68, Number 3
Las Vegas, Nevada (March 5-10)
Virtual (March 20-22); Time Zone: Pacific Time
Session Q59: First-Principles Simulations of Excited-State Phenomena: Applications
3:00 PM–6:00 PM,
Wednesday, March 8, 2023
Room: Room 301
Sponsoring
Unit:
DCOMP
Chair: Volodymyr Turkowski, University of Central Florida; Carsten Ullrich, University of Missouri
Abstract: Q59.00008 : Optical properties of anisotropic CdSe nanocrystals from first principles*
4:48 PM–5:00 PM
Presenter:
Erick I Hernandez Alvarez
(University of Illinois at Urbana-Champaign)
Authors:
Erick I Hernandez Alvarez
(University of Illinois at Urbana-Champaign)
Xiangrui Deng
(University of Illinois at Urbana-Champaign)
Andrew M Smith
(University of Illinois at Urbana-Champaign)
Andre Schleife
(UIUC)
We use density functional theory to investigate the relationship between optical transition energies of CdSe nanocrystals within different confinement regimens and with different aspect ratios. We consider both zinc blende- and wurtzite-phase CdSe nanowires with quasi-circular cross-sections as well as anisotropic cross-sections with aspect ratios between 1 and 5. We also evaluate 2D slabs with different thicknesses. We calculate the ground-state DOS as well as the optical spectra of these materials to understand the transition between 1D and 2D regimes.
We observe a monotonic blue-shift and increased peak splitting of the band edge transition with decreased nanowire diameter and slab thickness. We attribute the blue-shift to increased confinement in the material and the increased peak splitting to the anisotropy of the plane-polarized transitions. As the nanowire aspect ratio increases with constant thickness, the transition energies shift towards the plane-symmetric transitions of the 2D slab with equivalent thickness.
*NSF Graduate Research Fellowship ProgramThis material is based upon work supported by the National Science Foundation under Grant No. 1922758
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