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The characteristics of defective ZrS2 monolayers adsorbed various gases on S-vacancies: A first-principles study


Hong T. T. Nguyen, Duc-Quang Hoang, Tan Phat Dao, Chuong V. Nguyen, Huynh V. Phuc, Nguyen N. Hieu, D. M. Hoat, Hai L. Luong, Hien D.Tong, Khang D. Pham, Tuan V. Vu

Source title: 
Superlattices and Microstructures, 140: 106454, 2020 (ISI)
Academic year of acceptance: 

The characteristics of defective ZrSmonolayers containing S-vacancies adsorbed various gases (NO, NO2, CO, SO2, N2, H2, O2, CO2) were studied using a theoretical approach based on the density functional theory calculations. A favorable configuration for each gas adsorption was also found. The structural properties of defected ZrS2 monolayers with S-vacancies adsorbed the given gas contents were elucidated. The obtained results show that the defected ZrS2 monolayers with S-vacancies enhance the capacity of the gas adsorption in respect of the perfect ZrS2 structures. Among those gases, the CO2, CO and N2 molecules are physically adsorbed on S-vacancies of the defected ZrS2 monolayers, whilst the O2, NO, SO2 molecules are chemically adsorbed in the areas closed to S-vacancies of the ZrS2 monolayers. Moreover, a NO2 molecule can be separated by a S-vacancy of the defected ZrS2 monolayer. The results of this work suggest that defective ZrS2 monolayers with S-vacancies can be used as an adsorbent using in gas sensors to detect CO2, CO and N2 gas contents. Therein, the highest sensitivity in detecting N2 molecules is observed.