Initial stages of the epitaxial growth of MnN on the GaAs (001)-(2 × 2) surface: First-principle study
| Autor: | Jonathan Guerrero-Sanchez, R. Ponce-Pérez, S.J. Gutierrez-Ojeda, Gregorio H. Cocoletzi, J. Varalda, M.T. Romero de la Cruz |
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| Rok vydání: | 2019 |
| Předmět: |
Surface (mathematics)
Materials science Yield (engineering) First principle study Analytical chemistry General Physics and Astronomy chemistry.chemical_element 02 engineering and technology Surfaces and Interfaces General Chemistry Manganese Nitride 010402 general chemistry 021001 nanoscience & nanotechnology Condensed Matter Physics Epitaxy 01 natural sciences 0104 chemical sciences Surfaces Coatings and Films Adsorption chemistry Coupling (piping) 0210 nano-technology |
| Zdroj: | Applied Surface Science. 489:639-647 |
| ISSN: | 0169-4332 |
| DOI: | 10.1016/j.apsusc.2019.06.047 |
| Popis: | First-principle total-energy calculations have been employed to investigate the epitaxial growth of manganese nitride (MnN) on the non-reconstructed GaAs (001)-(2 × 2) surface. Also, we have studied the surface nitridation process proposed by Gwo and Tokumoto. According to results, the surface nitridation generates a (3 × 3) flat surface that is composed by an array of missing N atomic rows along both [−110] and [110] directions. The initial stages of the epitaxial growth of MnN have been investigated by considering the adsorption and incorporation of Mn atoms. Calculations show that for ¼ ML coverage the most favorable adsorption site of Mn induces an fcc configuration and for the Mn incorporation an hcp-2 arrangement. The surface formation energy (SFE) yields the adsorption of Ga adatoms at the hcp-2 site as a stable configuration; in addition, a surface with 3 Mn atoms replacing 3 Ga atoms of the 1st ML is stable for intermediate and As-rich conditions. When only one MnN ML is considered, three interfaces may be formed with 25%, 75% and 100% of Mn, which yield stable configurations showing the FM/AFM interface. A second MnN ML is considered; in this case, only one structure is stable, and an Mn/MnN interface is formed. Calculations show that the interface exhibits an FM/AFM coupling structure. |
| Databáze: | OpenAIRE |
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