论文标题
点缺陷类型，位置和密度对AU/MOS2异质结的Schottky屏障高度的影响：第一原理研究
The effects of point defect type, location, and density on the Schottky barrier height of Au/MoS2 hetero-junction: A first-principles study
论文作者
论文摘要
使用DFT计算，我们研究了单层MOS2中点缺陷的类型，位置和密度对AU/MOS2异质结的电子结构和Schottky屏障高度（SBH）的影响。单层MOS2中的三种类型的缺陷，即S单场，分裂术和MO（在S部位的Mo取代）抗岩石缺陷。揭示了以下发现：（1）具有缺陷的单层MOS2的SBH普遍高于无缺陷的SBH。 （2）S DISPANCANCA和MOS抗铁矿缺陷比S的单程更大程度地增加了SBH。 （3）位于MOS2内部子层中的一个缺陷（与AU基板相邻），SBH的增加程度要比MOS2的外部子层中的更大程度增加。 （4）缺陷密度增加会增加SBH。这些发现表明SBH的变化很大，缺陷类型，位置和浓度。我们还将结果与先前实验测量的SBH进行了比较，以实现AU/MOS2接触，并假定现有实验测量以及实验测量和理论预测之间存在巨大差异的可能原因。此处揭示的发现和见解可能会提供实践指南，以通过缺陷工程调制和优化AU/MOS2和类似的异质界的SBH。
Using DFT calculations, we investigate the effects of the type, location, and density of point defects in monolayer MoS2 on electronic structures and Schottky barrier heights (SBH) of Au/MoS2 heterojunction. Three types of point defects in monolayer MoS2, that is, S monovacancy, S divacancy and MoS (Mo substitution at S site) antisite defects, are considered. The following findings are revealed: (1) The SBH for the monolayer MoS2 with defects is universally higher than that for its defect-free counterpart. (2) S divacancy and MoS antisite defects increase the SBH to a larger extent than S monovacancy. (3) A defect located in the inner sublayer of MoS2, which is adjacent to Au substrate, increases the SBH to a larger extent than that in the outer sublayer of MoS2. (4) An increase in defect density increases the SBH. These findings indicate a large variation of SBH with the defect type, location, and concentration. We also compare our results with previously experimentally measured SBH for Au/MoS2 contact and postulate possible reasons for the large differences among existing experimental measurements and between experimental measurements and theoretical predictions. The findings and insights revealed here may provide practice guidelines for modulation and optimization of SBH in Au/MoS2 and similar heterojunctions via defect engineering.
