First Principles Investigation of Gas Adsorption on Bilayer Transition Metal Dichalcogenides for Sensing Toxic Gases

TL;DR

This study uses density functional theory to analyze how different transition metal dichalcogenide heterostructures interact electronically with toxic gases like NH3 and NOx, informing sensor design.

Contribution

It provides a comparative analysis of gas interactions with various TMD heterostructures, identifying promising materials for gas sensing applications.

Findings

Weak interactions with MoS/WTe and MoTe/WS heterostructures.

Strong interactions with MoS/IrO and MoS/TiO heterostructures.

Potential candidates for high-performance gas sensors.

Abstract

Transition metal dichalcogenides have shown great promise in the field of gas sensing due to their high catalytic activity and unique electronic properties. They can effectively interact with various gas molecules, making them suitable materials for high performance gas sensors. In this work, we have studied the sensing properties of nitrogen containing gases on different heterostructures using density functional studies. The result shows that NH3 and NOx exhibit weak electronic interactions with MoS/WTe and MoTe/WS heterostructures and strong electronic interactions are observed between NH3 and NOx molecules with MoS/IrO and MoS/TiO heterostructures.