论文标题
通过过渡金属合金的合金以及过渡金属的类型和分布的影响，ALN的压电反应增强
Enhanced piezoelectric response of AlN via alloying of transitional metals, and influence of type and distribution of transition metals
论文作者
论文摘要
氮化铝（ALN）是用于广泛应用的重要压电材料，许多努力致力于通过合金与过渡金属（TMS）合金来改善其压电反应。在本文中，首次讨论TM对压电反应的类型和分布的影响。研究了具有28个不同TMS的TM0.0625AL0.9375N，并且大多数表现出比ALN更高的压电菌株模量D33值。这是因为TM引入了较弱的TM-N键，并将其定位在三个相邻N原子的中心。 TM的位置确定与其组编号显着相关。进一步研究了带有变化X的TMXAL1-XN（TM = SR，SR，MO，RU）的合金。根据TMS和压电性能的成本，具有MO的合金在增强D33方面更有效。纯ALN的高D33的高12.3倍以MO0.167AL0.833N的亚稳态构型实现。 MO的分布在压电性能中起关键作用。较高的D33更有可能出现在Moxal1-XN中，其中包含MO原子的Al子层和沿Z轴的Mo原子的二聚体更少。
Aluminum nitride (AlN) is an important piezoelectric material for a wide range of applications, many efforts are devoted to improving its piezoelectric response by alloying with transition metals (TMs). In this paper, the influence of the type and distribution of TM on the piezoelectric response is discussed for the first time. TM0.0625Al0.9375N with twenty-eight different TMs are investigated, and most show higher values of piezoelectric strain modulus d33 than that of AlN. This is because the TM introduces weaker TM-N bonds and locates closer to the centre of three neighbouring N atoms. The location of TM is determined to be significantly correlated with its group number. Alloys of TMxAl1-xN (TM=Sc, Cr, Sr, Mo, Ru and Rh) with varying x are further studied. On basis of the cost of the TMs and piezoelectric performances, the alloy with Mo is more effective in enhancing d33. A high d33 of 12.3 times that of pure AlN is realized in a metastable configuration of Mo0.167Al0.833N. The distribution of Mo plays a key role in the piezoelectric performance. A higher d33 is more likely to appear in MoxAl1-xN with more Al sublayers containing Mo atoms and with fewer dimers of Mo atoms along the z-axis.
