The Role of Electron–Electron Interaction in Charge Transport Calculations through Transition Metal Dichalcogenides Heterojunctions

Abstract

2D materials have raised a lot of interest in the last decades, due to their novel and diverse properties, particularly for energy technology applications where materials such as molybdenum disulfide are known for their outstanding catalytic ability. While intensive research is devoted to 2D transition metal dichalcogenide (TMDCs) semiconductor characterization, comprehensive understanding of metal/semiconductor heterojunctions is still lacking especially for junctions containing 2D metallic monolayers other than graphene. Using wave‐packet propagation, charge transport of two electrons through heterojunctions is simulated, in order to assess the influence of the electron–electron interaction on the charge transport efficiency. TMDCs with similar structure for both metal and semiconductor monolayers are used, leading to a high‐quality metal contact. It is found that charge transport is more efficient in systems containing a chromium disulfide semiconductor monolayer compared to systems with MoS2 or tungsten disulfide. This trend in the efficiency is the same with and without electron–electron interaction, demonstrating the validity of the qualitative input provided by models that lack electron–electron interactions. Nevertheless, for all systems, the interaction increases charge transmission probability from the metal to the semiconductor, due to electronic repulsion that pushes one of the charge carriers forward across the interface.

Factors influencing charge transport at perovskite–charge transport layer interfaces: current strategies, challenges, and perspectives based on first-principles studies

“…The trends in charge transport probability and transmission coefficient were found to be similar for CT from either the VB or the CB. Ben-Melech Stan et al recently published an article in which the impact of charge scattering on the charge transport mechanism was considered [113]. The authors reported the charge transport of two electrons through 2D transition metal dichalcogenide heterojunctions (TMDCs) using wave-packet propagation.…”