Mixed silicon–germanium nanocrystals: a detailed study of SixGe47−x:H

• Published in: Journal of mathematical chemistry 2009-10, Vol.46 (3), p.942-951
• Main Authors: Zdetsis, A. D., Garoufalis, C. S., Koukaras, E. N.
• Format: Article
• Language: English
• Subjects: Chemistry; Chemistry and Materials Science; Exact sciences and technology; General and physical chemistry; Math. Applications in Chemistry; Mathematical analysis; Mathematics; Multivariate analysis; Operator theory; Original Paper; Physical Chemistry; Probability and statistics; Sciences and techniques of general use; Statistics; Theoretical and Computational Chemistry; Theory of reactions, general kinetics. Catalysis. Nomenclature, chemical documentation, computer chemistry
• ISSN: 0259-9791; 1572-8897
• DOI: 10.1007/s10910-009-9555-z

Mixed SiGe:H nanocrystals have been studied within the framework of Density Functional Theory. (DFT) using the hybrid non-local exchange-correlation functional of Becke, Lee, Parr and Yang (B3LYP). In addition to ground-state DFT/B3LYP calculations, excited-state calculations for the determination of the optical absorption spectrum have been performed employing the time-dependent density functional theory (TDDFT). In order to fully investigate the substitution of Si by Ge, on structural, cohesive, electronic and optical properties, we have used the Si x Ge 47− x :H nanocrystal, as a representative medium size nanosystem. Our results show that the optical gap depends not only on the relative concentrations of silicon, germanium and hydrogen, but also on the relative position of the silicon and germanium shells relative to the surface of the nanocrystal. This is also true for the structural, cohesive and electronic properties. This dependence allows for the possibility of electronic and optical gap engineering.