Work

Ag-doped P3S2-I monolayers: selective and robust toxic gas detection in ambient environments

Year: 2025

Type: article

Abstract: The sensing capabilities of pristine and Ag-doped P3S2-I (Ag-PS) monolayers toward toxic gases such as SO2, CO, HCN, and H2S were investigated using DFT simulations. Intrinsic P3S2-I exhibits semiconductor properties but shows limited gas adsorption capacity due to low adsorption energies (Ead). In contrast, Ag-doping induces metallization (bandgap closure) and enhances surface reactivity. Ag-PS demonstrates strong chemisorption of all target gases (Ead ranging from −0.682 to −1.149 eV), accompanied by the reopening of a direct bandgap (1.269–1.398 eV). Variations in work function and optical properties further support Ag-PS’s potential for selective gas detection. Notably, Ag-PS maintains selectivity even in humid/ambient conditions (with negligible interference from O2, H2O, CO2, and N2), affirming its utility as a robust detector and scavenger for toxic gases. These findings highlight Ag-PS as a promising candidate for environmental monitoring systems, leveraging doping-enhanced electronic and optical responsiveness for gas sensing applications.

Source: Applied Surface Science

DOI: 10.1016/j.apsusc.2025.164844

Authors: Li Shao, Xuan Li, Yanli Yang, Yuantao He, Yan Li, Jiehu Cui

Institutions: Zhengzhou University of Aeronautics, Zhengzhou University of Light Industry

Language: English

Topic: Gas Sensing Nanomaterials and Sensors

Subfield: Electrical and Electronic Engineering

Field: Engineering

Domain: Physical Sciences

Open Access status: hybrid

Estimated APC paid: $3,930

Funders: Henan University, Hainan Association for Science and Technology, Key Scientific Research Project of Colleges and Universities in Henan Province, Science and Technology Innovation Talents in Universities of Henan Province