Computational Chemistry & Theoratical Molecular Physics
External Funding

Computational Chemistry & Theoretical Molecular Physics

Theoretical study of adsorption of atoms and molecules on Si(111).

The study of chemisorption of atoms and molecules on Si surfaces is of great interest.  Especially, the group IIIA metals and their nitrides at Si surfaces are very promising optoelectronic materials for many applications such as light emitting diodes, laser diodes, high power and high temperature electronic devices.

Adsorption of group IIIA metals (M) and their nitrides (MN, M = B, Al, Ga, and In) on a model Si(111) surface are studied by density functional theory calculations.  Stable structures are determined.  Moreover, the incorporation of the M atoms on the Si surface is investigated and the energy barriers for the incorporation are calculated. 

Moreover, adsorption of diatomic molecules involving Ga, Ge, and As at Si(111) surface are investigated.

Figure 1. The lowest minima of group IIIA nitrides on Si(111). The Binding Energies (BE) of MN at Si(111) surface with respect to the adiabatic fragments are given.


1. ''Theoretical study of adsorption of gallium and gallium nitrides on Si(111)'', D. Tzeli, I. D. Petsalakis, and G. Theodorakopoulos, Chem. Phys. Lett. 448, 88 (2007).
2. ''A DFT Study of Adsorption of Gallium and Gallium Nitrides on Si(111)'', D. Tzeli, G. Theodorakopoulos, and I. D. Petsalakis, in Frontiers in Quantum Systems in Chemistry and Physics QCSP-XII, London 2007; Wilson, S.; Grout, P. J.; Maruani, J.; Delgado-Barrio, G.; Piecuch, P. Eds.; Springer Science; Progr. Theor. Chem. Phys. 18, p. 341-350 (2008).
3. ''Theoretical study of adsorption of group IIIA nitrides on Si(111)'', D. Tzeli, I. Petsalakis, and G. Theodorakopoulos, J. Phys. Chem. C 113, 5563 (2009).








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