Calculated natural band offsets of all II–VI and III–V semiconductors: Chemical trends and the role of cation d orbitals
Calculated natural band offsets of all II–VI and III–V semiconductors: Chemical trends and the role of cation d orbitals
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DOI：
10.1063/1.121249
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发表时间：
1998-07
影响因子：
4
通讯作者：
S. Wei;A. Zunger
中科院分区：
文献类型：
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作者：
S. Wei;A. Zunger
利用第一性原理全电子能带结构方法，系统地计算了所有II-VI半导体化合物和III-V半导体化合物之间的自然能带偏移量ΔeV。揭示了基本规律：对于共阳离子体系，ΔeV随阳离子原子序数的增加而减小，而对于共阴离子体系，Δev随阴离子原子序数的增加而减小。我们发现，阴离子p态和阳离子d态之间的耦合对价带极大值的绝对位置起着决定性的作用，从而决定了所观察到的化学趋势。
Using first-principles all-electron band structure method, we have systematically calculated the natural band offsets ΔEv between all II–VI and separately between III–V semiconductor compounds. Fundamental regularities are uncovered: for common-cation systems ΔEv decreases when the cation atomic number increases, while for common-anion systems ΔEv 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.