ZnO及其三元合金的组分相关带阶
Composition dependent band offsets of ZnO and its ternary alloys
摘要：
本文报道了\emph{wurtzite}三元合金Zn $_{1-x}$ M $_x$ O（M=Mg，Cd）的基本禁带宽度和ZnO/Zn $_{1-x}$ M $_x$ O异质结的带阶，这些II-VI族材料在电子学和光电子学中具有重要的应用价值。我们的计算是基于密度泛函理论的线性muffin-tin轨道（LMTO）方法，其中使用改进的Becke-Johnson（MBJ）半局域交换来精确地产生带隙，并应用相干势近似（CPA）来处理三元合金的构型平均。结合LMTO-MBJ-CPA的方法允许一个同时确定的异质结的导带和价带偏移。ZnO合金的计算的带隙数据分别标为Zn $_{1-x}$ Mg $_x$ O和Zn $_{1-x}$ Cd $_x$ O的$E_g=3.35+2.33x$和$E_g=3.36-2.33x+1.77x^2$，其中$x$是杂质浓度。这些缩放以及组合物相关的带偏移量进行定量比较，可用的实验数据。用LMTO-CPA-MBJ方法预测ZnO及其三元合金的能带参数和能带排列的能力表明了该方法在新兴电子学和光电子学设计中的应用前景。
英文摘要：
We report the calculated fundamental band gaps of \emph{wurtzite} ternary alloys Zn$_{1-x}$M$_x$O (M=Mg, Cd) and the band offsets of the ZnO/Zn$_{1-x}$M$_x$O heterojunctions, these II-VI materials are important for electronics and optoelectronics. Our calculation is based on density functional theory within the linear muffin-tin orbital (LMTO) approach where the modified Becke-Johnson (MBJ) semi-local exchange is used to accurately produce the band gaps, and the coherent potential approximation (CPA) is applied to deal with configurational average for the ternary alloys. The combined LMTO-MBJ-CPA approach allows one to simultaneously determine both the conduction band and valence band offsets of the heterojunctions. The calculated band gap data of the ZnO alloys scale as $E_g=3.35+2.33x$ and $E_g=3.36-2.33x+1.77x^2$ for Zn$_{1-x}$Mg$_x$O and Zn$_{1-x}$Cd$_x$O, respectively, where $x$ being the impurity concentration. These scaling as well as the composition dependent band offsets are quantitatively compared to the available experimental data. The capability of predicting the band parameters and band alignments of ZnO and its ternary alloys with the LMTO-CPA-MBJ approach indicate the promising application of this method in the design of emerging electronics and optoelectronics.
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