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Article Dans Une Revue Physical Review B Année : 2024

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.
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hal-04478340 , version 1 (29-05-2024)

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Lipin Chen, Zewen Chen, Jinshi Zhao, Laurent Pedesseau, C. Cornet. Strain-induced band-to-band Fermi level tuning in II-VI and III-V antiphase boundaries. Physical Review B, 2024, Physical Review, 109 (8), pp.085404. ⟨10.1103/physrevb.109.085404⟩. ⟨hal-04478340⟩
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