Characterization of Hydrogen in C-Si and a-Si:H from Ab-Initio Molecular Dynamics: Structure, Optics and Vibrations
| Autor: | Ibrahim, Z.A., Shkrebtii / Chkrebtii, A., Gaspari, F., Zimmer-De Iuliis, F., Kupchak, I.M., Korbutyak, D.V. |
|---|---|
| Jazyk: | angličtina |
| Rok vydání: | 2014 |
| Předmět: | |
| DOI: | 10.4229/eupvsec20142014-1bv.6.26 |
| Popis: | 29th European Photovoltaic Solar Energy Conference and Exhibition; 127-130 Hydrogen (H), introduced into crystalline (c-) or amorphous (a-) silicon (Si), is important for modifying Si properties, required for solar cell (SC) photovoltaics. To establish correlation of microscopic H bonding and distribution with the macroscopic properties of Si materials, and to theoretically interpret experimental spectra (from, e.g., non-destructive infrared or optical techniques) we carried out finite temperature ab-initio molecular dynamics (AIMD) for both c-Si and a-Si:H. Starting with H implanted into c-Si and a-Si:H, we simulated the H dynamics, stability, and dissociation product evolution at various temperatures. For a-Si:H, realistic numerical samples are prepared by melting and subsequent annealing at different rates. The vibrational frequencies of hydrogen complexes such as BCH, the H2* and H2** dimers are in good agreement with experiments available. The complexes observed in AIMD are associated with characteristic features in the electronic and optical spectra of the host Si material. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
|