论文标题
原子结构和单层1T-Tase2的电子相关性
Atomic structures and electronic correlation of monolayer 1T-TaSe2
论文作者
论文摘要
我们使用密度功能理论计算研究单层1T-Tase2的原子和电子结构。最近在石墨烯底物上生长了1T-Tase2的单层，并建议作为一种有趣的Mott绝缘子[Nat。物理。 16，218（2020）]。然而，1T-TAS2模型系统的流行结构模型是具有强电子相关性的David-Star形状的阳离子簇，无法解释在扫描隧道光谱实验中观察到的特征性和异常轨道分解。我们建议一种以阴离子为中心的簇结构的替代结构模型，该模型可以通过从底物掺杂的无电子相关性的电子掺杂来重现大多数异常的光谱特性。因此，观察到的异常光谱特征似乎表明一个简单且通常的束带绝缘状态。这项工作表明，给予群集莫特绝缘子具有巨大的结构性自由度的重要性。
We investigate atomic and electronic structures of monolayer 1T-TaSe2 using density functional theory calculations. Monolayers of 1T-TaSe2 were recently grown on graphene substrates and suggested as an intriguing Mott insulator [Nat. Phys. 16, 218 (2020)]. However, the prevailing structural model for the model system of 1T-TaS2, the cation-centered cluster of a David-star shape with strong electron correlation, could not explain the characteristic and unusual orbital splitting observed in scanning tunneling spectroscopy experiments. We suggest an alternative structure model, an anion-centered cluster structure, which can reproduce most of the unusual spectroscopic characteristics with electron doping from the substrate without electron correlation. The unusual spectroscopic features observed, thus, seems to indicate a simple and usual band insulating state. This work indicates the importance of a large structural degree of freedom given for a cluster Mott insulator.
