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Recent reports on the fabrication of phosphorene, i.e., mono- or few-layerblack phosphorus, have raised exciting prospects of an outstandingtwo-dimensional (2D) material that exhibits excellent properties for nanodeviceapplications. Here we study by first-principles calculations the adsorption ofCO, CO2, NH3, NO and NO2 gas molecules on a mono-layer phosphorene. Our resultspredict superior sensing performance of phosphorene that rivals or evensurpasses other 2D materials such as graphene and MoS2. We determine theoptimal adsorption positions of these molecules on the phosphorene and identifymolecular doping, i.e., charge transfer between the molecules and phosphorene,as the driving mechanism for the high adsorption strength. We furthercalculated the current-voltage (I-V) relation using a non-equilibrium Greensfunction (NEGF) formalism. The transport features show large (one to two ordersof magnitude) anisotropy along different (armchair or zigzag) directions, whichis consistent with the anisotropic electronic band structure of phosphorene.Remarkably, the I-V relation exhibits distinct responses with a marked changeof the I-V relation along either the armchair or the zigzag directionsdepending on the type of molecules. Such selectivity and sensitivity toadsorption makes phosphorene a superior gas sensor that promises wide-rangingapplications.

Phosphorene as a superior gas sensor: Selective adsorption and distinct I-V response