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Quantum Confinement and Optical Gaps in Si Nanocrystals
Abstract
Quasiparticle gaps, self-energy corrections, exciton Coulomb energies, and optical gaps in Si quantum dots are calculated from first principles using a real-space pseudopotential method. The calculations are performed on hydrogen-passivated spherical Si clusters with diameters up to 27.2 \AA{} ( $\ensuremath{\sim}800\mathrm{Si}$ and H atoms). It is shown that (i) the self-energy correction in quantum dots is enhanced substantially compared to bulk, and is not size independent as implicitly assumed in all semiempirical calculations, and (ii) quantum confinement and reduced electronic screening result in appreciable excitonic Coulomb energies. Calculated optical gaps are in very good agreement with absorption data.
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Citations
Cites
Self-interaction correction to density-functional approximations for many-electron systems
Perdew, J. P., & Zunger, A. (1981) · Physical Review B · doi:10.1103/physrevb.23.5048 · Cited by 20,887
Cited by
Electronic excitations: density-functional versus many-body Green’s-function approaches
Onida, G., Reining, L., & Rubio, A. (2002) · Reviews of Modern Physics · doi:10.1103/revmodphys.74.601 · Cited by 4,155
Wang, N., Cai, Y., & Zhang, R. Q. (2008) · Materials Science and Engineering: R: Reports · doi:10.1016/j.mser.2008.01.001 · Cited by 558
Real-space mesh techniques in density-functional theory
Beck, T. L. (2000) · Reviews of Modern Physics · doi:10.1103/revmodphys.72.1041 · Cited by 473
Fundamental Gaps in Finite Systems from Eigenvalues of a Generalized Kohn-Sham Method
Stein, T., Eisenberg, H., Kronik, L., & Baer, R. (2010) · Physical Review Letters · doi:10.1103/physrevlett.105.266802 · Cited by 469
Excitonic Effects and the Optical Absorption Spectrum of Hydrogenated Si Clusters
Rohlfing, M., & Louie, S. G. (1998) · Physical Review Letters · doi:10.1103/physrevlett.80.3320 · Cited by 362
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Metadata
- Authors
- Öğüt, S., Chelikowsky, J. R., & Louie, S. G.
- Venue
- Physical Review Letters
- Publisher
- American Physical Society (APS)
- Published
- 1997-09-01
- Volume
- 79
- Issue
- 9
- Pages
- 1770-1773
- ISSN
- 0031-9007 (ISSN-L)
- 1079-7114
- OpenAlex
- W1982170663
- Cited by
- 406
- References
- 1
- FWCI
- 19.61
- Type
- journal article
- Language
- en
- Open access
- closed
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- Öğüt, S., Chelikowsky, J. R., & Louie, S. G. (1997). Quantum Confinement and Optical Gaps in Si Nanocrystals. Physical Review Letters. https://doi.org/10.1103/physrevlett.79.1770
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
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