AI 中文总结
研究通过密度泛函理论，将化学电容器概念扩展到范德华异质结构，筛选出XeF2和KrF2作为合适受体，计算出相应异质结构中的空穴浓度，证明稀有气体氟化物可为TMD异质结构载流子密度非接触工程提供有效途径。
AI 中文摘要
基于过渡金属二卤化物（TMD）的范德华异质结构为通过层间电荷转移（CT）定制电子特性提供了通用平台。精确控制CT至关重要，因其直接决定原子级薄材料中的电子结构和载流子浓度。最近，化学电容器概念被提出作为通过绝缘隔离层的CT实现超高载流子密度的途径。本文通过密度泛函理论（DFT）研究TMD/hBN/氧化剂系统，将此概念扩展到范德华异质结构。筛选候选TMD和电子受体后，XeF2和KrF2分别被确定为与WS2和WSe2呈现III型断裂能隙带排列的合适受体。大型超胞的周期性DFT计算显示，在WS2/hBN/XeF2和WSe2/hBN/KrF2异质结构中，CT分别对应高达每个W原子0.23 h+和0.35 h+的空穴浓度。由此产生的电荷重新分布表明，稀有气体氟化物为TMD异质结构中载流子密度的非接触工程提供了有效途径，为调节二维材料中的相关电子相提供了新策略。
英文摘要
Van der Waals heterostructures based on transition metal dichalcogenides, TMDs, provide a versatile platform for tailoring electronic properties through interlayer charge transfer, CT. Precise control of CT is essential because it directly determines the electronic structure and carrier concentration in atomically thin materials. Recently, the concept of a chemical capacitor has been proposed as a route to achieving exceptionally high carrier densities through CT across insulating separator layers. Here, we extend this concept to van der Waals heterostructures by investigating TMD hBN OX, oxidizer, systems using density functional theory, DFT. Following the screening of candidate TMDs and electron acceptors, XeF2 and KrF2 were identified as suitable acceptors exhibiting type III broken gap band alignment with WS2 and WSe2, respectively. Periodic DFT calculations of large supercells reveal CT corresponding to hole concentrations of up to 0.23 h+ and 0.35 h+ per W atom in WS2 hBN XeF2 and WSe2 hBN KrF2 heterostructures, respectively. The resulting charge redistribution demonstrates that noble gas fluorides provide an efficient route for noncontact engineering of carrier density in TMD heterostructures, offering a new strategy for tuning correlated electronic phases in two dimensional materials.
Comments9 pages, 2 Figures, 3 Tables and electronic supplement of 22 pages
