Dynamics of charge transfer at Au/Si metal-semiconductor nano-interface

Yulun Han, Sergei Tretiak, Dmitri Kilin

Research output: Contribution to journalArticlepeer-review

22 Citations (Scopus)


An ab initio analysis of the periodic array of Au/Si nanostructure composed of gold clusters linked to silicon quantum dot (QD) co-doped by aluminium and phosphorus along [111] direction is presented in this paper. The density functional theory (DFT) is used to compute the electronic structure of the simulated system. Non-adiabatic coupling implemented in the form of dissipative equation of motion for reduced density matrix is used to study the phonon-induced relaxation in the simulated system. The density of states clearly shows that the formation of Au-Si bonds contributes states to the band gap of the model. Dynamics of selected photo-excitations shows that hole relaxation in energy and in space is much faster than electron relaxation, which is due to the higher density of states of the valence band.

Original languageEnglish
Pages (from-to)474-484
Number of pages11
JournalMolecular Physics
Issue number3-4
Publication statusPublished - 16 Feb 2014
Externally publishedYes


  • Hybrid materials
  • Nanowires hot carrier relaxation
  • Non-adiabatic dynamics
  • P-n junction
  • Silicon-gold contact


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