1D/2D混合Te/Graphene和Te/MoS2：多方面的宽带光子学和绿色能源应用
1D/2D hybrid Te/Graphene and Te/MoS2: multifaceted broadband photonics and green energy applications
摘要：
在这封信中，我们强调了增强功能化的电子和光学性质的混合异质结的一维Tellurene与二维单层的石墨烯和MoS 2在横向和垂直的几何形状，在光子学和能量收集领域具有潜在的应用。的横向和垂直组件的结构几何形状进行了优化与能量的1D系统相对于六边形2D层的不同位置放置的比较和系统的分析。在这种独特的组件中的电子结构的1D/2D耦合使得能够实现四种不同类型的异质结，即I型、II型、Z-方案和肖特基型，其中带对准完全取决于1D Tellurene相对于2D单层的堆叠几何形状。通过静态和含时的第一性原理计算，我们指出了这些混合系统在宽带光探测和吸收（覆盖从红光到可见光（IR-Vis）的整个光谱范围）以及在绿色能量收集（有效分离和迁移光生载流子）方面的潜在应用。
英文摘要：
In this letter, we highlight the enhanced functionalization of the electronic and optical properties in the hybrid heterojunction of 1D Tellurene with 2D monolayer of Graphene and MoS2 in both lateral and vertical geometries, having potential applications in the field of photonics and energy harvesting. The structural geometries of the lateral and vertical assemblies are optimized with a comparative and systematic analysis of the energetics of the different positional placement of the 1D system with respect to the hexagonal 2D layer. The 1D/2D coupling of the electronic structure in this unique assembly enables the realization of the four different types of heterojunctions, viz. type I, type II, Z-scheme and Schottky type, with the band-alignments being entirely dependent upon the stacking geometry of 1D Tellurene with respect to the 2D monolayer. With the static and time-dependent first-principles calculations, we indicate the potential applications of these hybrid systems in broadband photo detection and absorption, covering the full range of Infra-red to visible (IR-Vis) spectrum and in green energy harvesting with an effective separation and migration of photo-generated charge carriers.
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