摘要
高迁移率的二维电子气在纤锌矿结构Zn1-xMgxO/Zn O异质结构中被发现,二维电子气的产生很可能是由于这两种材料界面上存在不连续性极化。本文基于第一性原理GGA+U方法研究了Zn1-xMgxO合金的自发极化随Mg组分x的变化关系,其中极化特性的计算采用Berry-phase方法。我们将极化分为3个部分:电子极化、晶格极化以及压电极化,结果表明压电极化在总极化中起着主要作用。
Two-dimensional electron gas（ 2DEG） with high-mobility was found in wurtzite Zn O /Zn1- xMgxO heterostructures which probably arises from the polarization discontinuity at the Zn O /Zn1- xMgxO interface. In this paper,we studied the polarization properties of Zn1- xMgxO alloy at different Mg composition using first-principles calculations with GGA ＋ U method,and the polarization properties were calculated according to Berry-phase method. In addition,the polarization was divided into three parts： electronic polarization,iron polarization and piezoelectric polarization. The results indicate that the piezoelectric polarization is the most important part in these contributions.
出处
《发光学报》
EI
CAS
CSCD
北大核心
2015年第5期497-501,共5页
Chinese Journal of Luminescence
基金
国家自然科学基金(11404005
61274058)
安徽省自然科学基金(1208085QF116)资助项目
