Departamento de Física, Universidade Federal do Espírito Santo, Vitória, ES 29075-910, Brazil.
Phys Chem Chem Phys. 2018 Jul 4;20(26):17952-17960. doi: 10.1039/c8cp02343c.
We report a theoretical study of the local interface properties at a graphene-MoSe2 (G-MoSe2) in-plane lateral heterostructure. Using a combination of first-principles density functional theory (DFT) calculations and simulations of X-ray Absorption Near-Edge Structure (XANES) spectroscopy at the C K-edge, we examined different local interface arrangements. The simulated XANES signal from interface carbon atoms showed new features compared to the pristine graphene region, which provides a way of identifying different chemical environments and/or geometries of the local interface in the G-MoSe2 lateral hybrid system. Our results also revealed that the local electronic and magnetic properties are dependent on the interface atomic structure, where metallic, semiconductor or half-metallic character was achieved at the G-MoSe2 interface. These findings indicate the great potential of 2D lateral heterojunctions for nanoelectronic and spintronic applications.
我们报告了一种对石墨烯-二硒化钼（G-MoSe2）平面层状异质结构中局部界面性质的理论研究。我们采用第一性原理密度泛函理论（DFT）计算和 X 射线吸收近边结构（XANES）光谱在 C K 边的模拟相结合，研究了不同的局部界面排列。与原始石墨烯区域相比，界面碳原子的模拟 XANES 信号显示出了新的特征，这为识别 G-MoSe2 层状杂化系统中局部界面的不同化学环境和/或几何形状提供了一种方法。我们的结果还表明，局部电子和磁性质取决于界面原子结构，在 G-MoSe2 界面处实现了金属、半导体或半金属特性。这些发现表明 2D 层状异质结在纳米电子学和自旋电子学应用方面具有巨大的潜力。
