论文标题
探索可去角质的多功能高k二维氧化物
Explore of exfoliable multifunctional high-k two-dimensional oxides
论文作者
论文摘要
随着在比摩尔集成的电路中持续下降场效应晶体管（FET），找到具有较高介电常数（高k）的新功能二维材料（高k）作为栅极介电是至关重要的。在这里，我们通过筛选潜在的可去角色大量金属氧化物来鉴定数十个二元2D氧化物，尽管它们具有非层状结构，然后模拟了去角质过程。对于动态稳定的材料，我们完全表征它们的静态介电常数和电子结构，其中GEO2（011）/（101）/（101）/（1-11）2D氧化物表现出异常高的K值（85-99），比当前高度考虑的2d Dielectrics CAF2（K〜6）和22（K〜6）和\ b b}（k〜6）和\ b的k（eta）高得多。带隙为3.3 eV。我们进一步设计了2D高K氧化物/2D半导体（例如MOS2）异质结构，并通过DFT计算确定它们是否可以形成范德华接口以评估其作为2D FET中的栅极介电的兼容性。除介电特性外，我们还探索了潜在可剥落的2D氧化物的磁性和机械性能，揭示了许多可以在实验上研究的功能材料，尤其包括包括铁磁半导体，非磁磁性旋转式旋转材料，柔性高-K 2D氧化物和辅助单层。
As the continuing down-scaling of field-effect transistors (FETs) in more-than-Moore integrated circuits, finding new functional two-dimensional (2D) materials with a higher dielectric constant (high-k) serve as gate dielectrics is critical. Here, we identify dozens of binary 2D oxides by screening potentially exfoliable bulk metal oxides despite of their non-layered structures followed by simulation of the exfoliation process. For dynamically stable materials, we fully characterize their static dielectric constants and electronic structures, among which GeO2(011)/(101)/(1-11) 2D oxides exhibit unusually high k values (85-99), being much higher than the k of the currently highly regarded 2D dielectrics CaF2 (k ~6) and \b{eta}-Bi2SeO5 (k ~22), together with band gap of 3.3 eV. We further design 2D high-k oxides/2D semiconductors (such as MoS2) heterostructures, and determine by DFT calculations whether they can form Van der Waals interfaces to evaluate their compatibility as gate dielectrics in 2D FETs. In addition to dielectric properties, we also explore magnetic and mechanical properties of potentially exfoliable 2D oxides, revealing a number of functional materials that can be studied experimentally, notably including ferromagnetic half semiconductors, non-magnetic spintronic materials, flexible high-k 2D oxides, and auxetic monolayers.
