National Institute of Supercomputing and Networking, Korea Institute of Science and Technology Information, Daejeon 34141, Korea.
Molecules. 2019 Sep 6;24(18):3249. doi: 10.3390/molecules24183249.
Strong piezoresistivity of InAsP nanowires is rationalized with atomistic simulations coupled to Density Functional Theory. With a focal interest in the case of the As(75%)-P(25%) alloy, the role of crystal phases and phosphorus atoms in strain-driven carrier conductance is discussed with a direct comparison to nanowires of a single crystal phase and a binary (InAs) alloy. Our analysis of electronic structures presents solid evidences that the strong electron conductance and its sensitivity to external tensile stress are due to the phosphorous atoms in a Wurtzite phase, and the effect of a Zincblende phase is not remarkable. With several solid connections to recent experimental studies, this work can serve as a sound framework for understanding of the unique piezoresistive characteristics of InAsP nanowires.
利用原子模拟与密度泛函理论相结合，对 InAsP 纳米线的强压阻效应进行了合理化解释。本文集中研究了 As(75%)-P(25%) 合金的情况，通过与单晶相和二元（InAs）合金纳米线的直接比较，讨论了晶体相和磷原子在应变驱动载流子输运中的作用。我们对电子结构的分析提供了确凿的证据，表明强电子电导及其对外拉伸应力的敏感性归因于纤锌矿相中的磷原子，而闪锌矿相的影响不显著。与最近的几项实验研究有很好的联系，这项工作可以为理解 InAsP 纳米线独特的压阻特性提供一个合理的框架。
