InN/GaN多量子阱中电场的极化分析和密度泛函理论（DFT）模拟
Polarization analysis and Density Functional Theory (DFT) simulations of the electric field in InN/GaN multiple quantum wells (MQWs)
摘要：
介绍了InN/GAN多量子阱（MQW）系统的第一次从头计算模拟结果。DFT结果证实了在InN/GAN界面处，即在极性InN/GAN异质结构处存在极化电荷。这些结果表明，在这些界面上的偶极子层的存在有关的潜在跳跃。静电极化分析表明，能量最小条件可以用来获得在InN/GAN系统中的字段，采用标准的极化参数。密度泛函理论的计算结果与极化曲线的计算结果吻合较好，证实了量子阱中存在电场，导致电子和空穴分离，产生量子限制斯塔克效应（QCSE）.
英文摘要：
Results of the first ab initio simulations of InN/GaN multiquantum well (MQW) system are presented. The DFT results confirm the presence of the polarization charge at InN/GaN interfaces, i.e. at polar InN/GaN heterostructures. These results show the potential jumps which is related to the presence of dipole layer at these interfaces. An electrostatic polarization analysis shows that the energy minimum condition can be used to obtain the field in InN/GaN system, employing standard polarization parameters. DFT results are in good agreement with polarization data confirming the existence of electric field leading to separation of electron and holes in QWs and emergence of Quantum Confined Stark Effect (QCSE).
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