Van der Waals Heterostructures Based on Allotropes of Phosphorene and MoSe2

TL;DR

This study uses density functional theory to explore van der Waals heterostructures of phosphorene allotropes with MoSe2, revealing tunable electronic properties and potential for optoelectronic device applications.

Contribution

It provides a detailed theoretical analysis of phosphorene/MoSe2 heterostructures, highlighting their tunable band alignments and contact properties for device integration.

Findings

Certain heterostructures exhibit tunable band alignments with electric fields.

Some configurations form ohmic contacts suitable for high-performance devices.

The heterostructures show highly anisotropic dielectric responses.

Abstract

The van der Waals heterostructures of allotropes of phosphorene (${\alpha}$- and $\beta-P$) with MoSe2 (H-, T-, ZT- and SO-MoSe2) are investigated in the framework of state-of-the-art density functional theory. The semiconducting heterostructures, $\beta$-P /H-MoSe2 and ${\alpha}$-P / H-MoSe2, forms anti-type structures with type I and type II band alignments, respectively, whose bands are tunable with external electric field. ${\alpha}$-P / ZT-MoSe2 and ${\alpha}$-P / SO-MoSe2 form ohmic semiconductor-metal contacts while Schottky barrier in $\beta$-P / T-MoSe2 can be reduced to zero by external electric field to form ohmic contact which is useful to realize high-performance devices. Simulated STM images of given heterostructures reveal that ${\alpha}$-P can be used as a capping layer to differentiate between various allotropes of underlying MoSe2. The dielectric response of considered heterostructures is highly anisotropic in terms of lateral and vertical polarization. The tunable electronic and dielectric response of van der Waals phosphorene/MoSe2 heterostructure may find potentials applications in the fabrication of optoelectronic devices.