Time-Dependent Density Functional Calculations on Hydrogenated Silicon Carbide Nanocrystals

Abstract:

The electronic structure and absorption spectrum of hydrogenated silicon carbide nanocrystals (SiC NC) have been determined by first principles calculations. We show that the reconstructed surface can significantly change not just the onset of absorption but the shape of the spectrum at higher energies. We compare our results with two recent experiments on ultrasmall SiC NCs.

References

[1] J. Botsoa et al.: Appl. Phys. Lett. Vol. 92 (2008), p.173902.

[2] J. Fan et al.: Small Vol. 4 (2008), p.1058.

[3] X. L. Wu et al.: Phys. Rev. Lett. Vol. 94 (2005), p.026102.

[4] D. H. Feng et al.: Phys. Rev. B Vol. 68 (2003), p.035334.

[5] F. Reboredo, L. Pizzagalli and G. Galli: Nano Lett. Vol. 4 (2004), p.801.

[6] X. Wang et al.: Applied Physics Letters Vol. 93 (2008), p.243120.

[7] A. Puzder et al.: Phys. Rev. Lett. Vol. 91 (2003), p.157405.

[8] N. D. Drummond et al.: Phys. Rev. Lett. Vol. 95 (2005), p.096801.

[9] J. P. Perdew, K. Burke and M. Ernzerhof: Phys. Rev. Lett. Vol. 77 (1996), p.3865.

[10] J. M. Soler et al.: J. Phys: Cond. Matter Vol. 14 (2002), p.2745.

[11] R. Bauernschmitt and R. Ahlrichs: Chem. Phys. Letters Vol. 256 (1996), p.454.

[12] J. P. Perdew, M. Ernzerhof and K. Burke: J. Chem. Phys. Vol. 105 (1996), p.9982.

[13] M. Vörös et al.: Applied Physics Letters Vol. 96 (2010), p.051909.

[14] A. Puzder et al.: Phys. Rev. Lett. Vol. 88 (2002), p.097401.