Electrical and Electronic Engineering; Biochemistry; Instrumentation; Atomic and Molecular Physics, and Optics; Analytical Chemistry
Abstract :
[en] Nanostructured tungsten disulfide (WS2) is one of the most promising candidates for being used as active nanomaterial in chemiresistive gas sensors, as it responds to hydrogen gas at room temperature. This study analyzes the hydrogen sensing mechanism of a nanostructured WS2 layer using near-ambient-pressure X-ray photoelectron spectroscopy (NAP-XPS) and density functional theory (DFT). The W 4f and S 2p NAP-XPS spectra suggest that hydrogen makes physisorption on the WS2 active surface at room temperature and chemisorption on tungsten atoms at temperatures above 150 °C. DFT calculations show that a hydrogen molecule physically adsorbs on the defect-free WS2 monolayer, while it splits and makes chemical bonds with the nearest tungsten atoms on the sulfur point defect. The hydrogen adsorption on the sulfur defect causes a large charge transfer from the WS2 monolayer to the adsorbed hydrogen. In addition, it decreases the intensity of the in-gap state, which is generated by the sulfur point defect. Furthermore, the calculations explain the increase in the resistance of the gas sensor when hydrogen interacts with the WS2 active layer.
Disciplines :
Chemistry
Author, co-author :
Minezaki, Tomoya; Department of Materials Science, Graduate School of Science and Engineering, Chiba University, 1-33 Yayoi-cho, Inage-ku, Chiba-shi 263-8522, Chiba, Japan
Krüger, Peter ; Department of Materials Science, Graduate School of Science and Engineering, Chiba University, 1-33 Yayoi-cho, Inage-ku, Chiba-shi 263-8522, Chiba, Japan
Annanouch, Fatima Ezahra ; Departament d’Enginyeria Electronica, Universitat Rovira i Virgili, Països Catalans 26, 43007 Tarragona, Spain
Casanova-Cháfer, Juan ; Chimie des Interactions Plasma Surface, CIRMAP, Université de Mons, Place du Parc 23, 7000 Mons, Belgium
Alagh, Aanchal; Departament d’Enginyeria Electronica, Universitat Rovira i Virgili, Països Catalans 26, 43007 Tarragona, Spain
Villar-Garcia, Ignacio J.; ALBA Synchrotron Light Source, Carrer de la Llum 2-26, 08290 Cerdanyola del Vallès, Spain
Pérez-Dieste, Virginia; ALBA Synchrotron Light Source, Carrer de la Llum 2-26, 08290 Cerdanyola del Vallès, Spain
Llobet, Eduard ; Departament d’Enginyeria Electronica, Universitat Rovira i Virgili, Països Catalans 26, 43007 Tarragona, Spain
Bittencourt, Carla ; Université de Mons - UMONS > Faculté des Sciences > Service de Chimie des Interactions Plasma-Surface
Language :
English
Title :
Hydrogen Sensing Mechanism of WS2 Gas Sensors Analyzed with DFT and NAP-XPS
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