Effect of phase transition on the piezoelectric properties of scandium-alloyed gallium nitride

K. Hirata, Yu Ikemoto, Masato Uehara, Hiroshi Yamada, S. A. Anggraini, M. Akiyama
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Abstract

In this study, the piezoelectric properties of scandium-alloyed gallium nitride (ScGaN), which is expected to be applied to microelectromechanical systems devices, are evaluated by first-principles calculations. The piezoelectric constant (d33) of GaN is found to increase by up to approximately 30 times upon the addition of 62.5 mol. % of Sc. The piezoelectric stress constant (e33) increases and the elastic constant (C33) decreases with increasing Sc content of ScGaN, driving the rise of d33. The improved piezoelectric properties of ScGaN compared with those of GaN are largely attributed to elastic softening, which is thought to be related to the transition from a wurtzite to hexagonal boron nitride (h-BN) structure driven by the change in bonding states between atoms caused by the addition of Sc to GaN. The crystal orbital Hamilton population analysis suggests that addition of Sc to GaN results in the combination of weaker Sc–N and Ga–N bonding, which makes the crystal structure unstable. This weakened bonding is thought to be the main cause of the destabilization of the wurtzite structure and transition to the h-BN structure of ScGaN. The elastic softening associated with this structural transition leads to the dramatic improvement in piezoelectric properties.
相变对钪合金氮化镓压电特性的影响
本研究通过第一原理计算评估了钪合金氮化镓(ScGaN)的压电特性,该材料有望应用于微机电系统设备。研究发现,加入 62.5 摩尔% 的钪后,氮化镓的压电常数(d33)最多可增加约 30 倍。随着 ScGaN 中 Sc 含量的增加,压电应力常数(e33)增大,弹性常数(C33)减小,从而推动了 d33 的增大。与氮化镓相比,ScGaN 的压电特性得到改善主要归因于弹性软化,而弹性软化被认为与氮化镓中添加 Sc 引起的原子间键合状态变化所驱动的从渥兹态到六方氮化硼(h-BN)结构的转变有关。晶体轨道汉密尔顿群分析表明,在氮化镓中加入 Sc 会导致 Sc-N 和 Ga-N 结合力减弱,从而使晶体结构变得不稳定。这种键合的减弱被认为是ScGaN的沃特兹结构失稳并过渡到h-BN结构的主要原因。与这种结构转变相关的弹性软化导致了压电特性的显著改善。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
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