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Application of Lanczos-based time-dependent density-functional theory approach to semiconductor nanoparticle quantum dots.
- Source :
-
European Physical Journal B: Condensed Matter . Oct2008, Vol. 66 Issue 1, p7-15. 9p. 1 Diagram, 1 Chart, 6 Graphs. - Publication Year :
- 2008
-
Abstract
- We present a density-functional theory study of Si nanoparticle quantum dots, focusing on determination of their optical properties. To calculate the absorption spectra of our quantum dot models we use a recently-developed method based on the application of Lanczos algorithms to linear-response time-dependent density-functional theory (LR-TDDFT). Quantum dot models are obtained by cutting Si atoms from the bulk crystal lattice and adding appropriate H terminating atoms to the surface; these structures are relaxed using density-functional theory in the plane-wave pseudopotential supercell approach, and then absorption spectra are calculated. We verify that with increasing size of the nanoparticle, the optical gap/onset of absorption steadily moves to lower energies. The paper represents an important demonstration of this new methodology on a class of systems that are the focus of significant current research in nanoscience. [ABSTRACT FROM AUTHOR]
- Subjects :
- *NANOPARTICLES
*QUANTUM dots
*ABSORPTION spectra
*LANCZOS method
*ALGORITHMS
Subjects
Details
- Language :
- English
- ISSN :
- 14346028
- Volume :
- 66
- Issue :
- 1
- Database :
- Academic Search Index
- Journal :
- European Physical Journal B: Condensed Matter
- Publication Type :
- Academic Journal
- Accession number :
- 36280222
- Full Text :
- https://doi.org/10.1140/epjb/e2008-00388-1