Excitons in Si1-xGex nanocrystals : Ab initio calculations

作者: E. L. de Oliveira , E. L. Albuquerque , J. S. de Sousa , G. A. Farias

DOI: 10.1063/1.2913314

关键词:

摘要: The electronic structure of hydrogen-passivated Si1−xGex nanocrystals is investigated by means ab initio calculations. Our calculated optical gaps and electron-hole binding energies decrease linearly with x, while the exciton exchange energy increases x due to increase spatial extent electron hole wave functions. This also functions overlap, leading recombination lifetimes that are very sensitive Ge content. results exhibited good agreement available theoretical data.

参考文章(46)
L. Pavesi, L. Dal Negro, C. Mazzoleni, G. Franzò, F. Priolo, Optical gain in silicon nanocrystals Nature. ,vol. 408, pp. 440- 444 ,(2000) , 10.1038/35044012
Shinji Takeoka, Kimiaki Toshikiyo, Minoru Fujii, Shinji Hayashi, Keiichi Yamamoto, Photoluminescence from Si 1 − x Ge x alloy nanocrystals Physical Review B. ,vol. 61, pp. 15988- 15992 ,(2000) , 10.1103/PHYSREVB.61.15988
S.K. Ray, K. Das, Luminescence characteristics of Ge nanocrystals embedded in SiO2 matrix Optical Materials. ,vol. 27, pp. 948- 952 ,(2005) , 10.1016/J.OPTMAT.2004.08.041
C. S. Garoufalis, Aristides D. Zdetsis, Stefan Grimme, High level ab initio calculations of the optical gap of small silicon quantum dots Physical Review Letters. ,vol. 87, pp. 276402- 276402 ,(2001) , 10.1103/PHYSREVLETT.87.276402
B. Delley, From molecules to solids with the DMol3 approach Journal of Chemical Physics. ,vol. 113, pp. 7756- 7764 ,(2000) , 10.1063/1.1316015
Shinji Takeoka, Kimiaki Toshikiyo, Minoru Fujii, Shinji Hayashi, Keiichi Yamamoto, Control of photoluminescence energy of Si nanocrystals by Ge doping Journal of Luminescence. ,vol. 87, pp. 350- 352 ,(2000) , 10.1016/S0022-2313(99)00378-6
John P. Perdew, Kieron Burke, Matthias Ernzerhof, Generalized Gradient Approximation Made Simple Physical Review Letters. ,vol. 77, pp. 3865- 3868 ,(1996) , 10.1103/PHYSREVLETT.77.3865
Dmitriy V. Melnikov, James R. Chelikowsky, Electron affinities and ionization energies in Si and Ge nanocrystals Physical Review B. ,vol. 69, pp. 113305- ,(2004) , 10.1103/PHYSREVB.69.113305