Kaur Sumandeep, Kumar Ashok, Srivastava Sunita, Tankeshwar K
Department of Physics, Panjab University, Chandigarh 160014, India.
Phys Chem Chem Phys. 2017 Aug 23;19(33):22023-22032. doi: 10.1039/c7cp03960c.
The van der Waals heterostructures of allotropes of phosphorene (α- and β-P) with MoSe (H-, T-, ZT- and SO-MoSe) are investigated in the framework of state-of-the-art density functional theory. The semiconducting heterostructures, β-P/H-MoSe and α-P/H-MoSe, form anti-type structures with type I and type II band alignments, respectively, whose bands are tunable with an external electric field. α-P/ZT-MoSe and α-P/SO-MoSe form ohmic semiconductor-metal contacts while the Schottky barrier in β-P/T-MoSe can be reduced to zero by an external electric field to form ohmic contacts which is useful to realize high-performance devices. Simulated STM images of the given heterostructures reveal that α-P can be used as a capping layer to differentiate between various allotropes of underlying MoSe. The dielectric response of the considered heterostructures is highly anisotropic in terms of lateral and vertical polarization. The tunable electronic and dielectric response of van der Waals phosphorene/MoSe heterostructures may find potential applications in the fabrication of optoelectronic devices.
在最先进的密度泛函理论框架下，研究了磷烯（α - 和β - P）的同素异形体与MoSe（H - 、T - 、ZT - 和SO - MoSe）的范德华异质结构。半导体异质结构β - P/H - MoSe和α - P/H - MoSe分别形成具有I型和II型能带排列的反型结构，其能带可通过外部电场进行调节。α - P/ZT - MoSe和α - P/SO - MoSe形成欧姆半导体 - 金属接触，而β - P/T - MoSe中的肖特基势垒可通过外部电场降低至零以形成欧姆接触，这对于实现高性能器件很有用。给定异质结构的模拟STM图像表明，α - P可用作覆盖层以区分底层MoSe的各种同素异形体。所考虑的异质结构的介电响应在横向和垂直极化方面具有高度各向异性。范德华磷烯/MoSe异质结构的可调电子和介电响应可能在光电器件制造中找到潜在应用。
