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Stability of Frenkel pairs in Si(1 0 0) surface in the presence of germanium and oxygen atoms |
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| Authors: | S Fetah A ChikoucheA Dkhissi G Landa P Pochet |
| Affiliation: | a Université de Sétif UFAS, Faculté des sciences, Département de physique, Sétif, Algeria b Laboratoire d’analyse et traitement des signaux, Université de M’sila, Algeria c CNRS, LAAS, 7 avenue du colonel Roche, F-31077 Toulouse, France d Université de Toulouse, UPS, INSA, INP, ISAE, LAAS, F-31077 Toulouse, France e Laboratoire de Simulation Atomistique (L_Sim), SP2M, INAC, CEA-UJF, 38054 Grenoble Cedex 9, France f Unité de Développement d’Equipements Solaires (UDES), 42415 Tipaza, Algeria |
| Abstract: | A first-principles pseudo-potential study of Frenkel pair generation close to the Si(1 0 0) surface in the presence of germanium and oxygen atoms is reported. The energies and structures of the defect structures (i.e. vacancy and relaxed tetrahedral Si interstitial) are calculated using supercell with up to 88 atoms. We present results obtained using the generalized gradient approximation (GGA) for the exchange-correlation energy. We examine the effect of the presence of germanium and oxygen atoms on the stability of Frenkel pairs generated near the Si(1 0 0) surface by comparing a number of individual cases, starting from vacancy interstitial pairs situated at various positions. The general tendency of the created interstitials is to climb towards the surface, but they generally remain in subsurface layers, ready to migrate into the layer. This tendency is enhanced by the presence of the Ge and/or O atoms. We show that the formation energy is lower and Si interstitials can be created with energies as low as 1.5 eV. |
| Keywords: | Si(1 0 0) Point defect Si interstitial Frenkel pairs DFT calculations Formation energy |
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