Tuning the Electronic Properties of Two-Dimensional Lepidocrocite Titanium Dioxide Based Heterojunctions

TL;DR

This study uses density functional theory to analyze how stacking 2D TiO2 and MoSSe layers affects their electronic properties, revealing tunable band alignments and charge transfer mechanisms relevant for device applications.

Contribution

It provides a detailed computational analysis of TiO2-MoSSe heterostructures, showing how atomic interface variations influence electronic structure and potential functionalities.

Findings

Heterostructures are thermodynamically stable.

Electronic properties can be tuned by interface atomic species.

Charge transfer occurs from MoSSe to TiO2.

Abstract

Two-dimensional (2D) heterostructures reveal novel physicochemical phenomena at different length scales, that are highly desirable for technological applications. We present a comprehensive density functional theory study of van der Waals (vdW) heterostructures constructed by stacking 2D TiO2 and 2D MoSSe monolayers to form TiO2-MoSSe heterojunction. The heterostructure formation is found to be exothermic, indicating stability. We find that by varying the atomic species at the interfaces the electronic structure can be considerably altered, due to the differences in charge transfer, arising from the inherent electronegativity of the atoms. We demonstrate that the heterostructures possess a type II or type III band alignment, depending on the atomic termination of MoSSe at the interface. The observed charge transfer occurs from MoSSe to TiO2. Our results suggest that Janus interface enables the tuning of electronic properties, providing understanding of the possible applications of the TiO2-MoSSe heterostructure.