Formaldehyde molecule adsorption on the doped monolayer MoS2: A first-principles study

• Published in: Applied surface science Vol. 371; pp. 180 - 188
• Main Authors: Ma, Dongwei, Ju, Weiwei, Li, Tingxian, Yang, Gui, He, Chaozheng, Ma, Benyuan, Tang, Yanan, Lu, Zhansheng, Yang, Zongxian
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 15.05.2016
• Subjects: Adsorption; Dopants; First-principles calculation; Formaldehyde; H2CO; Mathematical analysis; Molybdenum disulfide; Monolayer MoS2; Monolayers; Sensing; Silicon; Surface chemistry; Sensing; Monolayer MoS2; First-principles calculation; H2CO
• ISSN: 0169-4332; 1873-5584
• DOI: 10.1016/j.apsusc.2016.02.230

P or Si doping can significantly improve the sensitivity of the monolayer MoS2 toward formaldehyde molecule. [Display omitted] •H2CO adsorption on the pristine and the doped monolayer MoS2 was theoretically studied.•Stabilities and electronic structures of the doped monolayer MoS2 were discussed.•The pristine and the Cl-doped monolayer MoS2 are insensitive to H2CO.•P and Si doping can significantly enhance the sensitivity of MoS2 sheets to H2CO. Based on first-principles calculations, formaldehyde (H2CO) adsorption on the pristine monolayer MoS2 and that doped with Cl, P, or Si was theoretically studied to explore the potential of the MoS2 sheets as H2CO gas sensors. It is found that under Mo-rich conditions it is viable for Cl to be filled into the S vacancies acting as n-type dopant and for P and Si acting as p-type dopants. The results on the H2CO adsorption on the pristine and the Cl-doped monolayer MoS2 indicate that both are insensitive to H2CO. In contrast, H2CO exhibits strong adsorption on the P or Si-doped monolayer MoS2. And there are large electron transfer from the P or Si-doped monolayer MoS2 to the H2CO and obvious change in the electronic densities of states of both systems induced by the H2CO adsorption. These suggest that P and Si can be appropriate dopants filled into MoS2 sheets for detecting H2CO molecule.