非晶GexSe1-x中短程有序结构及其在选择器中的应用
Hierarchical Short- and Medium-Range Order Structures in Amorphous GexSe1-x for Selectors Applications
摘要：
在即将到来的克服标准冯·诺依曼架构的局限性的过程中，突触电子学正在为内存计算的发展发挥主要作用。在该领域中，已经提出Ge基化合物作为用于非易失性存储器件和用于选择器的开关材料。采用经典的分子动力学方法，研究了富Ge和富Se硫族化合物二元系GexSe 1-x（x = 0.4-0.6）在1500 K下的液态和300 K下的非晶相结构特征.模拟依赖于一个模型的原子间的相互作用，离子通过空间排斥，以及库仑和电荷偶极相互作用的硒离子的大的电子极化率。我们的研究结果表明，形成的温度依赖的分级结构与短程局域秩序和中程结构，这与Ge含量的变化。我们的工作表明，纳秒长的模拟，不能通过从头算技术，需要获得一个现实的非晶相从熔体。我们的经典分子动力学模拟能够描述深刻的结构差异之间的熔体和玻璃结构的GeSe硫属化物。这些结果有助于理解开关材料的化学组成、原子结构和电学性能之间的相互作用。
英文摘要：
In the upcoming process to overcome the limitations of the standard von Neumann architecture, synaptic electronics is gaining a primary role for the development of in-memory computing. In this field, Ge-based compounds have been proposed as switching materials for nonvolatile memory devices and for selectors. By employing the classical molecular dynamics, we study the structural features of both the liquid states at 1500K and the amorphous phase at 300K of Ge-rich and Se-rich chalcogenides binary GexSe1-x systems in the range x 0.4-0.6. The simulations rely on a model of interatomic potentials where ions interact through steric repulsion, as well as Coulomb and charge-dipole interactions given by the large electronic polarizability of Se ions. Our results indicate the formation of temperature-dependent hierarchical structures with short-range local orders and medium-range structures, which vary with the Ge content. Our work demonstrates that nanosecond-long simulations, not accessible via ab initio techniques, are required to obtain a realistic amorphous phase from the melt. Our classical molecular dynamics simulations are able to describe the profound structural differences between the melt and the glassy structures of GeSe chalcogenides. These results open to the understanding of the interplay between chemical composition, atomic structure, and electrical properties in switching materials.
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