Tuning CO sensing properties and magnetism of MoS2 monolayer through anchoring transition metal dopants

The CO sensing and magnetic properties of pristine and metal-doped MoS2 monolayers (defined as MoS2M, where M = Pd, Co, and Fe) were investigated by anchoring CO onto 2D nanosheets with first-principles calculations. Pristine MoS2 exhibits weak physisorption to CO, whereas MoS2-M monolayers show enhanced interaction with CO by forming a metal CO bond, and narrow band gaps and spontaneous magnetization upon CO adsorption. MoS2-Co and MoS2-Fe systems are ferromagnetic (FM) half metals (HM), whereas MoS2-Pd is a nonmagnetic (NM) metal. After CO adsorption, MoS2-Fe coverts to NM metal to maintain the unchanged ground states. Results indicate that MoS2-M systems are promising candidates for future applications in designing novel gas sensors, nanoelectronics, and spintronics. (C) 2017 Elsevier B.V. All rights reserved.