Strain-induced band-to-band Fermi level tuning in II-VI and III-V antiphase boundaries
Résumé
Here, we investigate and analyze the electronic properties of ladder- and zigzag-patterned antiphase boundaries (APBs) in II-VI and III-V semiconductors based on first-principles calculations performed on ZnS and InP. From the band-structure analysis on these configurations, we evidence a direct correlation between Fermi levels positioning and the bond length in ladder-patterned APBs. The changes on the APB bond lengths and electronic properties from III-V to II-VI ladder APBs are discussed based on the charges and atoms electronegativity. We then show how the specific atomic configuration of the zigzag-patterned and ladder-patterned APBs differ from the point of view of force accommodation. As a result, ladder-patterned APBs are found to be much more sensitive to any change of stress or the chemical environment. We finally demonstrate that a small change in the APB bond length deeply modifies the band structure and optoelectronic properties of the systems (for both III-V and II-VI semiconductors), with possible n- and p-doping type inversion, thus opening the way towards APB-engineered photoelectric devices.
Domaines
Matière Condensée [cond-mat]
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Chen et al-2024-Strain-induced band-to-band Fermi Level Tuning in II-VI and III-V Antiphase .pdf (3.69 Mo)
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supplemental_materials.pdf (402.12 Ko)
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