论文标题
杂音界面对锂诱导的插入MOS2中的相变的影响
Heterointerface effects on lithium-induced phase transitions in intercalated MoS2
论文作者
论文摘要
已详细研究了MOS2从半导体2H到半金属1T相的MOS2插入诱导的相变。但是,MOS2与其他二维(2D)晶体之间的异源面对相变的影响很大程度上被忽略了。在此,AB的初始计算表明,在MOS2-甲状腺氮化硼(HBN)界面在MOS2的2H期间通过〜100 MJ M-2稳定1T相的LI稳定1T相,这表明将MOS2封装在HBN上可能会降低与HBN相结合所需的电化学能量。然而,LI+电化学插入过程中HBN-MOS2-HBN异质结构的原位拉曼光谱表明,相变在异质结构的相同施加电压下发生在异质结构中,与裸露的MOS2相同。我们假设1T'-MOS2-HBN界面的预测热力学稳定是通过异性界面的空间障碍所施加的相变的能屏障来抵消的。相变为加热异质结构后,在较低的施加电压上发生,这支持我们的假设。我们的研究强调,2D异质结构的界面效应可以超越调节电性能,并且可以改变电化学和相变行为。
The intercalation-induced phase transition of MoS2 from the semiconducting 2H to the semimetallic 1T' phase has been studied in detail for nearly a decade; however, the effects of a heterointerface between MoS2 and other two-dimensional (2D) crystals on the phase transition have largely been overlooked. Here, ab initio calculations show that intercalating Li at a MoS2-hexagonal boron nitride (hBN) interface stabilizes the 1T phase over the 2H phase of MoS2 by ~ 100 mJ m-2, suggesting that encapsulating MoS2 with hBN may lower the electrochemical energy needed for the intercalation-induced phase transition. However, in situ Raman spectroscopy of hBN-MoS2-hBN heterostructures during electrochemical intercalation of Li+ shows that the phase transition occurs at the same applied voltage for the heterostructure as for bare MoS2. We hypothesize that the predicted thermodynamic stabilization of the 1T'-MoS2-hBN interface is counteracted by an energy barrier to the phase transition imposed by the steric hindrance of the heterointerface. The phase transition occurs at lower applied voltages upon heating the heterostructure, which supports our hypothesis. Our study highlights that interfacial effects of 2D heterostructures can go beyond modulating electrical properties and can modify electrochemical and phase transition behaviors.