title: Strain engineering of selective chemical adsorption on monolayer MoS2.
abstract: Nanomaterials are prone to influence by chemical adsorption because of their large surface to volume ratios. This enables sensitive detection of adsorbed chemical species which, in turn, can tune the properties of the host material. Recent studies discovered that single and multi-layer molybdenum disulfide (MoS2) films are ultra-sensitive to several important environmental molecules. Here we report new findings from ab inito calculations that reveal substantially enhanced adsorption of NO and NH3 on strained monolayer MoS2 with significant impact on the properties of the adsorbates and the MoS2 layer. The magnetic moment of adsorbed NO can be tuned between 0 and 1 μB; strain also induces an electronic phase transition between the half-metal and the metal. Adsorption of NH3 weakens the MoS2 layer considerably, which explains the large discrepancy between the experimentally measured strength and breaking strain of MoS2 films and previous theoretical predictions. On the other hand, adsorption of NO2, CO, and CO2 is insensitive to the strain conditions in the MoS2 layer. This contrasting behavior allows sensitive strain engineering of selective chemical adsorption on MoS2 with effective tuning of mechanical, electronic, and magnetic properties. These results suggest new design strategies for constructing MoS2-based ultrahigh-sensitivity nanoscale sensors and electromechanical devices.
authors.affiliation: Bremen Center for Computational Materials Science, University of Bremen, Am Falturm 1, 28359 Bremen, Germany. kouliangzhi@gmail.com.
authors.forename: Liangzhi
authors.initials: L
authors.lastname: Kou
authors.forename: Aijun
authors.initials: A
authors.lastname: Du
authors.forename: Changfeng
authors.initials: C
authors.lastname: Chen
authors.forename: Thomas
authors.initials: T
authors.lastname: Frauenheim