Atomistic Calculation of Coulomb Interactions in Semiconductor Nanocrystals: Role of Surface Passivation and Composition Details

• Authors: M. Chwastyk , P. Różanski , M. Zieliński
• Languages of publication: EN

Abstracts

EN

We report a theoretical investigation of electronic properties of semiconductor InAs and GaAs nanocrystals. Our calculation scheme starts with the single particle calculation using atomistic tight-binding model including spin-orbital interaction and d-orbitals. Then the exciton binding energies are calculated with screened Coulomb interaction. We study the role of surface passivation effects by varying value of surface passivation potential. We compare results obtained with dot center positioned on different lattice sites thus containing different number of anion and cations. We conclude that passivation of surface states affects significantly single particle energies and the value of electron-hole Coulomb attraction. Interestingly, due to limited screening, the short-range (on-site) contribution to the electron-hole Coulomb attraction plays significant role for small nanocrystals with radius smaller than 1 nm.

Keywords

EN

73.21.La; 78.67.Bf; 78.67.Hc; 73.20.Fz; 71.15.-m

Discipline

• 78.67.Bf: Nanocrystals, nanoparticles, and nanoclusters
• 78.67.Hc: Quantum dots
• 71.15.-m: Methods of electronic structure calculations(see also 31.15.-p Calculations and mathematical techniques in atomic and molecular physics; for electronic structure calculations of superconducting materials, see 74.20.Pq)
• 73.21.La: Quantum dots
• 73.20.Fz: Weak or Anderson localization

• Journal: Acta Physica Polonica A
• Year: 2012
• Volume: 122
• Issue: 2
• Pages: 324-328

Dates

published

2012-08

Contributors

author

M. Chwastyk

• Instytut Fizyki UMK, Grudziądzka 5, 87-100 Toruń, Poland

author

P. Różanski

• Instytut Fizyki UMK, Grudziądzka 5, 87-100 Toruń, Poland

author

M. Zieliński

• Instytut Fizyki UMK, Grudziądzka 5, 87-100 Toruń, Poland

References

• 1. L. Jacak, P. Hawrylak, A. Wojs, Quantum Dots, Springer, Berlin 1998
• 2. D. Bimberg, M. Grundmann, N.N. Ledentsov, Quantum Dot Heterostructures, Wiley, New York 1998
• 3. Nanocrystal Quantum Dots, Ed. V.I. Klimov, CRC Press, New York 2012
• 4. C. Delerue, M. Lannoo, Nanostructures: Theory and Modelling, Springer Nanosciences and Technology Series, Springer, Berlin 2004
• 5. P.E. Lippens, M. Lannoo, Phys. Rev. B 39, 10935 (1989)
• 6. A. Franceschetti, A. Zunger, Phys. Rev. Lett. 78, 915 (1997)
• 7. K. Leung, K.B. Whaley, Phys. Rev. B 56, 7455 (1997)
• 8. J.G. Diaz, G.W. Bryant, Phys. Rev. B 73, 075329 (2006)
• 9. J.-W. Luo, A. Franceschetti, A. Zunger, Phys. Rev. B 78, 035306 (2008)
• 10. A. Franceschetti, L.W. Wang, H. Fu, A. Zunger, Phys. Rev. B 58, 13367 (1998)
• 11. Z. Lin, A. Franceschetti, M.T. Lusk, ACS Nano 5, 2503 (2011)
• 12. J.M. Jancu, R. Scholz, F. Beltram, F. Bassani, Phys. Rev. B 57, 6493 (1998)
• 13. M. Zielinski, M. Korkusinski, P. Hawrylak, Phys. Rev. B 81, 085301 (2010)
• 14. D.J. Chadi, Phys. Rev. B 16, 790 (1977)
• 15. Z. Zhou, L. Brus, R. Friesner, Nanoletters 3, 163 (2003)
• 16. X. Huang, E. Lindgren, J.R. Chelikowsky, Phys. Rev. B 71, 165328 (2005)
• 17. G.W. Bryant, W. Jaskólski, J. Phys. Chem. B 109, 19650 (2005)
• 18. G.W. Bryant, J. Comput. Theor. Nanosci. 6, 1 (2009)
• 19. S. Lee, F. Oyafuso, P. von Allmen, G. Klimeck, Phys. Rev. B 69, 045316 (2004)
• 20. S. Schulz, S. Schumacher, G. Czycholl, Phys. Rev. B 73, 245327 (2006)
• 21. S. Lee, L. Jönsson, J.W. Wilkins, G.W. Bryant, G. Klimeck, Phys. Rev. B 63, 195318 (2001)
• 22. C. Delerue, M. Lannoo, G. Allan, Phys. Rev. B 56, 15306 (1997)
• 23. G. Allan, C. Delerue, M. Lannoo, E. Martin, Phys. Rev. B 52, 11982 (1995)
• 24. C. Delerue, M. Lannoo, G. Allan, Phys. Rev. Lett. 84, 2457 (1999)
• 25. A. Franceschetti, M.C. Troparevsky, Phys. Rev. B 72, 165311 (2005)
• 26. M. Cardona, Phys. Status Solidi B 118, 463 (1983)
• 27. L. Brus, J. Phys. Chem. 90, 2555 (1986)

Identifiers

DOI

10.12693/APhysPolA.122.324