Using first-principles all-electron band structure method, we have systematically calculated the natural band offsets between all II–VI and separately between III–V semiconductor compounds. Fundamental regularities are uncovered: for common-cation systems decreases when the cation atomic number increases, while for common-anion systems decreases when the anion atomic number increases. We find that coupling between anion p and cation d states plays a decisive role in determining the absolute position of the valence band maximum and thus the observed chemical trends.
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1998
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