Study on the sensing characteristics of two‐dimensional material WTe2 to toxic gases HF and Cl2

Abstract The adsorption characteristics of gas molecules HF and Cl 2 on monolayer WTe 2 surface are studied by first‐principles calculation method. The results show that monolayer WTe 2 is more sensitive to gas molecule Cl 2 . The adsorption performance of monolayer WTe2 to gas molecule HF cannot be improved by doping atoms. When the upward vertical electric field is applied, the sensitivity of monolayer WTe 2 to gas molecule Cl 2 is improved, and when the downward vertical electric field is applied, the monolayer WTe 2 shows an obvious desorption trend to gas molecule Cl 2 . The vertical electric field cannot significantly enhance the interaction between gas molecule HF and Ag‐doped monolayer WTe 2 . Our research confirms that monolayer WTe 2 is more sensitive to gas molecule Cl 2 and can be improved or desorbed by the vertical electric field, while that of monolayer WTe 2 for gas molecule HF cannot significantly change. Furthermore, the electrical transport characteristics of monolayer WTe 2 and Cl 2 ‐WTe 2 system are studied to better explain the reason for the higher sensitivity to gas molecule Cl 2 . The research results of this paper provide theoretical guidance for the experimental preparation of high sensitivity gas sensor based on two‐dimensional transition metal dichalcogenide WTe 2 .