具有纤锌矿晶体结构的锌稳定的碲化锰,The Journal of Physical Chemistry C

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具有纤锌矿晶体结构的锌稳定的碲化锰
The Journal of Physical Chemistry C ( IF 3.3 ) Pub Date : 2018-08-03 , DOI: 10.1021/acs.jpcc.8b05233
Yanbing Han _{1,

2} , Aaron M. Holder _{1,

3} , Sebastian Siol ₁ , Stephan Lany ₁ , Qun Zhang ₂ , Andriy Zakutayev ₁

Affiliation

具有相似晶体结构的半导体合金化通常用于微调光电应用的材料性能。但是，具有两种不同晶体结构的化合物之间的半导体合金的例子要少得多，在这种情况下，性质随成分的变化而急剧变化。这类异质结构合金甚至更不寻常，在这种结构中，仅需少量替代（<10％）即可改变其结构和性能。一种例外是具有立方萤石晶体结构的氧化钇稳定的氧化锆（YSZ），被广泛应用。在这里，我们报告在锌稳定的碲化锰（ZSMT）中这种异常行为的实验观察，以及在纤锌矿晶体结构中其组成稳定的理论解释。锰薄膜_{1 -x}锌_X碲合金合成在从红砷镍矿（NC）的纤锌矿（WZ）的结晶结构在400℃下改变X低至0.08。理论计算表明，这种结构转变的发生是由于MnTe多晶型物的能量差异小，以及Zn原子更倾向于采用四面体与八面体配位环境。从NC到WZ结构的带隙计算得出的1 eV的增加与ZSMT膜上的实验测量结果一致。这些测量结果还表明，由于ZSMT空穴浓度低，电导率比镍MnTe低1000–10000倍。总体而言，宽带隙和低空穴密度使ZSMT成为p型透明晶体管和其他光电应用的有前途的候选者。

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Zinc-Stabilized Manganese Telluride with Wurtzite Crystal Structure

Alloying of semiconductors with similar crystal structures is often used to fine-tune materials properties for optoelectronic applications. However, examples of semiconductor alloys between compounds with two different crystal structures, where properties are changing dramatically as a function of composition, are much rarer. Even more unusual are such heterostructural alloys where the structure and properties can be changed with only a small amount of substitution (<10%). One exception is yttria-stabilized zirconia (YSZ) with cubic fluorite crystal structure, used for a wide range of applications. Here, we report on experimental observation of such unusual behavior in zinc-stabilized manganese telluride (ZSMT), and on theoretical explanation of its compositional stabilization in the wurtzite crystal structure. Thin films of Mn_1–xZn_xTe alloys synthesized at 400 °C change from the nickeline (NC) to the wurtzite (WZ) crystal structure at x as low as 0.08. Theoretical calculations indicate that this structural transition occurs due to small MnTe polymorph energy differences, and strong preference of Zn atoms to adopt tetrahedral vs octahedral coordination environment. The calculated 1 eV increase of the band gap from NC to WZ structure is consistent with the experimental measurements on ZSMT films. These measurements also indicate 1000–10 000 times lower conductivity than the nickeline MnTe, due to low ZSMT hole concentration. Overall, the wide band gap and low hole density make ZSMT a promising candidate for p-type transparent transistors and other optoelectronic applications.

更新日期：2018-08-03

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