论文标题
筛选2D纳米电子应用的0D材料
Screening 0D materials for 2D nanoelectronics applications
论文作者
论文摘要
由于基于二维（2D）材料的纳米电机设备正朝着成熟度发展，因此优化活性2D材料的性质必须伴随着优化与周围其他材料的特性和接口相同的关注，例如电极，栅极介电和substrate。虽然这些通常是2D或3D材料，但最近K. Liu等人。 [Nat。电子。 4，906（2021）]报告了使用零维（0D）材料的使用，该材料由VDW键合的SB $ _2 $ _2 $ o $ _3 $簇组成，作为非常有前途的绝缘基板和栅极介质。在这里，我们报告了计算筛选研究，以找到有希望的0D材料，用于纳米电子应用，尤其是2D材料。通过结合数据库和文献搜索，我们发现了16种属于6个结构性原型，具有高熔点和高带隙，以及一系列静态介电常数。我们进行了其他第一原理计算，以评估所选技术相关的材料特性，并确认所有这些材料都是范德华的键合，从而允许从3D宿主中易于分离0D簇，并在沉积后易于扰动2D材料的电子特性。
As nanoelectronic devices based on two-dimensional (2D) materials are moving towards maturity, optimization of the properties of the active 2D material must be accompanied by equal attention to optimizing the properties of and the interfaces to the other materials around it, such as electrodes, gate dielectrics, and the substrate. While these are usually either 2D or 3D materials, recently K. Liu et al. [Nat. Electron. 4, 906 (2021)] reported on the use of zero-dimensional (0D) material, consisting of vdW-bonded Sb$_2$O$_3$ clusters, as a highly promising insulating substrate and gate dielectric. Here, we report on computational screening study to find promising 0D materials for use in nanoelectronics applications, in conjunction with 2D materials in particular. By combining a database and literature searches, we found 16 materials belonging to 6 structural prototypes with high melting points and high band gaps, and a range of static dielectric constants. We carried out additional first-principles calculations to evaluate selected technologically relevant material properties, and confirmed that all these materials are van der Waals-bonded, thus allowing for facile separation of 0D clusters from the 3D host and also weakly perturbing the electronic properties of the 2D material after deposition.
