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Band offsets and stability of BeTe/ZnSe (100) heterojunctions

Fabio Bernardini·Maria Peressi·Vincenzo Fiorentini
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Abstract

We present ab-initio studies of band offsets, formation energy, and stability of (100) heterojunctions between (Zn,Be)(Se,Te) zincblende compounds, and in particular of the lattice-matched BeTe/ZnSe interface. Equal band offsets are found at Be/Se and Zn/Te abrupt interfaces, as well as at mixed interfaces, in agreement with the established understanding of band offsets at isovalent heterojunctions. Thermodynamical arguments suggest that islands of non-nominal composition may form at the interface, causing offset variations over about 0.8 eV depending on growth conditions. Our findings reconcile recent experiments on BeTe/ZnSe with the accepted theoretical description.

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Fabio Bernardini, Maria Peressi, Vincenzo Fiorentini. 2000-07-11. Band offsets and stability of BeTe/ZnSe (100) heterojunctions. https://doi.org/10.1103/physrevb.62.r16302

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