Electronic structure engineering achieved via organic ligands in silicon nanocrystals

0534731 - FZÚ 2021 RIV US eng J - Journal Article
Dohnalová, K. - Hapala, Prokop - Kůsová, Kateřina - Infante, I.
Electronic structure engineering achieved via organic ligands in silicon nanocrystals.
Chemistry of Materials. Roč. 32, č. 15 (2020), s. 6326-6337. ISSN 0897-4756. E-ISSN 1520-5002
R&D Projects: GA MŠMT(CZ) EF16_019/0000760; GA ČR(CZ) GA18-05552S
Grant - others:OP VVV - SOLID21(XE) CZ.02.1.01/0.0/0.0/16_019/0000760
Institutional support: RVO:68378271
Keywords : silicon nanocrystals * surface ligand * theoretical calculations * bandstructure * radiative rates
OECD category: Condensed matter physics (including formerly solid state physics, supercond.)
Impact factor: 9.811, year: 2020
Method of publishing: Open access

we use the self-consistent density functional theory (DFT) simulation together with a 'fuzzy' band-structure concept to show the effect of covalently bonded ligands on the electronic structure of NCs and their k⃗-space projection. For instance, in 2 nm large SiNCs with C-linked organic ligands, we demonstrate that radiative rates can be manipulated by ligands to a considerable extent through an intricate interplay between charge transfer from the core to the ligand, orbital delocalization, and strain by steric hindrance. The role the thermal population of states plays in the overall radiative rates is also discussed in detail.
Permanent Link: http://hdl.handle.net/11104/0312910