Effective approach for accurately calculating individual energy of polar heterojunction interfaces
Effective approach for accurately calculating individual energy of polar heterojunction interfaces
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DOI：
10.1103/physrevb.94.115302
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发表时间：
2016-09-06
影响因子：
3.7
通讯作者：
Ito, Tomonori
中科院分区：
文献类型：
--
作者：
Akiyama, Toru;Nakane, Harunobu;Ito, Tomonori
我们提出了一种利用密度泛函理论计算极性半导体界面单个能量的直接方法。该方法应用于iii族氮化物（AlN和GaN）与SiC之间的极性界面，并阐明了界面上化学键和电荷中性的相互作用，这对SiC衬底上iii族氮化物的稳定性和极性至关重要。在硅面碳化硅的化学势范围内，各种原子排列之间的理想界面是稳定的，而在c面碳化硅的化学势范围内，混合排列的理想界面是稳定的。理想界面的稳定性导致Si-face SiC上的ga -极性GaN和al -极性AlN薄膜与实验一致，这表明我们的方法可以用于评估半导体衬底上的各种极性异质结界面以及iii族氮化物。
We propose a direct approach for calculating individual energy of polar semiconductor interfaces using density functional theory calculations. This approach is applied to polar interfaces between group-III nitrides (AlN and GaN) and SiC and clarifies the interplay of chemical bonding and charge neutrality at the interface, which is crucial for the stability and polarity of group-III nitrides on SiC substrates. The ideal interface is stabilized among various atomic arrangements over the wide range of the chemical potential on Si-face SiC, whereas those with intermixing are favorable on C-face SiC. The stabilization of the ideal interfaces resulting in Ga-polar GaN and Al-polar AlN films on Si-face SiC is consistent with experiments, suggesting that our approach is versatile to evaluate various polar heterojunction interfaces as well as group-III nitrides on semiconductor substrates.