Cargando…
InP and AlInP(001)(2 × 4) Surface Oxidation from Density Functional Theory
[Image: see text] The atomic structure and electronic properties of the InP and Al(0.5)In(0.5)P(001) surfaces at the initial stages of oxidation are investigated via density functional theory. Thereby, we focus on the mixed-dimer (2 × 4) surfaces stable for cation-rich preparation conditions. For In...
Autores principales: | , , , |
---|---|
Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
American Chemical Society
2021
|
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7948233/ https://www.ncbi.nlm.nih.gov/pubmed/33718720 http://dx.doi.org/10.1021/acsomega.0c06019 |
Sumario: | [Image: see text] The atomic structure and electronic properties of the InP and Al(0.5)In(0.5)P(001) surfaces at the initial stages of oxidation are investigated via density functional theory. Thereby, we focus on the mixed-dimer (2 × 4) surfaces stable for cation-rich preparation conditions. For InP, the top In–P dimer is the most favored adsorption site, while it is the second-layer Al–Al dimer for AlInP. The energetically favored adsorption sites yield group III–O bond-related states in the energy region of the bulk band gap, which may act as recombination centers. Consistently, the In p state density around the conduction edge is found to be reduced upon oxidation. |
---|