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Giant piezoelectric size effects in zinc oxide and gallium nitride nanowires. A first principles investigation

机译：氧化锌和氮化镓纳米线中巨大的压电尺寸效应。第一次原理调查

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摘要

Nanowires made of materials with noncentrosymmetric crystal structure are under investigation for their piezoelectric properties and suitability as building blocks for next-generation self-powered nanodevices. In this work, we investigate the size dependence of piezoelectric coefficients in nanowires of two such materials - zinc oxide and gallium nitride. Nanowires, oriented along their polar axis, ranging from 0.6 to 2.4 nm in diameter were modeled quantum mechanically. A giant piezoelectric size effect is identified for both GaN and ZnO nanowires. However, GaN exhibits a larger and more extended size dependence than ZnO. The observed size effect is discussed in the context of charge redistribution near the free surfaces leading to changes in local polarization. The study reveals that local changes in polarization and reduction of unit cell volume with respect to bulk values lead to the observed size effect. These results have strong implication in the field of energy harvesting, as piezoelectric voltage output scales with the piezoelectric coefficient.
机译：目前正在研究由具有非中心对称晶体结构的材料制成的纳米线的压电特性和是否适合作为下一代自供电纳米器件的基础。在这项工作中，我们研究了氧化锌和氮化镓这两种材料的纳米线中压电系数的大小依赖性。沿其极轴定向，直径范围从0.6到2.4 nm的纳米线是通过量子力学建模的。 GaN和ZnO纳米线均具有巨大的压电尺寸效应。但是，与ZnO相比，GaN具有更大的尺寸依赖性。在自由表面附近电荷重新分布导致局部极化变化的情况下讨论了观察到的尺寸效应。研究表明，极化的局部变化和单位体积相对于体积值的减小会导致观察到的尺寸效应。这些结果在能量收集领域具有重要意义，因为压电电压输出与压电系数成比例。

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