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Title: Hot carrier transfer from plasmon decay in Ag 20 at H–Si(111) surface: real-time TDDFT simulation in Wannier gauge
Abstract Plasmon decay is believed to play an essential role in inducing hot carrier transfer at the interfaces between plasmonic nanoparticles and semiconductor surfaces. In this work, we employ real-time time-dependent density functional theory (RT-TDDFT) simulation in the Wannier gauge to gain quantum-mechanical insights into the nonlinear dynamics of the plasmon decay in the Ag20nanoparticle at a semiconductor surface. The first-principles simulations show that the plasmon decay is more than two times faster when the Ag20nanoparticle is adsorbed on a hydrogen-terminated Si(111) surface, taking place within 100 femtoseconds of the plasmon excitation. Hot carrier transfer across the interface is observed as the plasmon decay takes place, and nearly 30% of holes are generated deep in the valence band of the semiconductor surface. The use of Wannier gauge in RT-TDDFT simulation is particularly convenient for gaining quantum-mechanical insights into non-equilibrium electron dynamics in complex heterogeneous systems.  more » « less
Award ID(s):
1954894
PAR ID:
10571585
Author(s) / Creator(s):
; ;
Publisher / Repository:
Institute of Physics Publishing
Date Published:
Journal Name:
Journal of Physics: Condensed Matter
Volume:
37
Issue:
4
ISSN:
0953-8984
Page Range / eLocation ID:
045502
Format(s):
Medium: X
Sponsoring Org:
National Science Foundation
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