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首页> 外文会议>IEEE International Electron Devices Meeting >Computational Design of Silicon Contacts on 2D Transition-Metal Dichalcogenides: The Roles of Crystalline Orientation, Doping Level, Passivation and Interfacial Layer
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Computational Design of Silicon Contacts on 2D Transition-Metal Dichalcogenides: The Roles of Crystalline Orientation, Doping Level, Passivation and Interfacial Layer

机译：二维过渡金属二硫属元素化物上硅触点的计算设计：晶体取向，掺杂水平，钝化和界面层的作用

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Systematic numerical simulations based on density functional theory (DFT) and non-equilibrium Green's function (NEGF) formalism have been carried out for comprehensive understanding of the physical properties of silicon (Si) contacts on monolayer transition metal dichalcogenides (TMDs). The effects of different contact crystalline orientations including Si (001), (110) and (111), Si doping levels, possible surface passivation such as H- and F-, as well as interfacial layer (IL) engineering using BN and Graphene are thoroughly discussed. On the one hand, it is found that the contact properties of different crystalline orientations follow similar trend, and the doping modulation of the Schottky barrier height (SBH) remains inappreciable in a practical range of doping level. On the other hand, H- and F- passivation are found to be effective ways to diverge the intrinsic contact into n - and p - type contacts, respectively. In addition, it is found that surprisingly good p-type contact with vanishing p-SBH could be formed by using monolayer BN as the IL.
机译：已经进行了基于密度泛函理论（DFT）和非平衡格林函数（NEGF）形式主义的系统数值模拟，以全面了解单层过渡金属二硫化碳（TMDs）上硅（Si）触点的物理性质。不同接触晶体取向的影响包括Si（001），（110）和（111），Si掺杂水平，可能的表面钝化（例如H-和F-）以及使用BN和石墨烯的界面层（IL）工程彻底讨论。一方面，发现不同晶体取向的接触特性遵循相似的趋势，并且在实际的掺杂水平范围内，肖特基势垒高度（SBH）的掺杂调制仍然不明显。另一方面，发现H-和F-钝化是将本征接触分别分为n-型和p-型接触的有效方法。另外，发现通过使用单层BN作为IL可以令人惊奇地与消失的p-SBH形成良好的p型接触。

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