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Hierarchical Short- and Medium-Range Order Structures in Amorphous GexSe1–x for Selectors Applications
ACS Applied Electronic Materials ( IF 4.7 ) Pub Date : 2020-08-11 , DOI: 10.1021/acsaelm.0c00581
Francesco Tavanti 1 , Behnood Dianat 1, 2 , Alessandra Catellani 1 , Arrigo Calzolari 1
Affiliation  

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 1500 K and the amorphous phase at 300 K of Ge-rich and Se-rich chalcogenides binary GexSe1–x systems in the range 0.4 ≤ x ≤ 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.

中文翻译:

用于选择器应用的非晶Ge x Se 1– x中的分层中短程结构

在即将到来的克服标准冯·诺依曼(von Neumann)体系结构局限性的过程中,突触电子在内存计算的发展中起着主要作用。在该领域中,已经提出了Ge基化合物作为用于非易失性存储器件和选择器的开关材料。通过采用经典分子动力学,我们研究了在1500 K和两个液体状态的结构特征在Ge的丰富和富硒硫属化物的二进制葛的300°K的无定形相中X1- X中的范围0.4系统≤ X≤0.6。模拟依赖于原子间电势模型,其中离子通过空间排斥相互作用,以及硒离子的大电子极化率赋予库仑和电荷-偶极子相互作用。我们的结果表明,随温度变化的分层结构形成了短程局部有序和中等范围的结构,随Ge含量的变化而变化。我们的工作表明,要从熔体中获得逼真的非晶相,需要进行从头算技术无法达到的纳秒级模拟。我们经典的分子动力学模拟能够描述GeSe硫属元素化物的熔体和玻璃态结构之间的深刻结构差异。这些结果为理解化学成分,原子结构,
更新日期:2020-09-22
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