Recent reports on the fabrication of phosphorene, i.e., mono-or few-layer black phosphorus, have raised exciting prospects of an outstanding two-dimensional (2D) material that exhibits excellent properties for nanodevice applications. Here we study by first-principles calculations the adsorption of CO, CO 2 , NH 3 , NO and NO 2 gas molecules on a mono-layer phosphorene. Our results predict superior sensing performance of phosphorene that rivals or even surpasses other 2D materials such as graphene and MoS 2 . We determine the optimal adsorption positions of these molecules on the phosphorene and identify molecular doping, i.e., charge transfer between the molecules and phosphorene, as the driving mechanism for the high adsorption strength. We further calculated the current-voltage (I-V) relation using a non-equilibrium Green's function (NEGF) formalism. The transport features show large (one to two orders of magnitude) anisotropy along different (armchair or zigzag) directions, which is consistent with the anisotropic electronic band structure of phosphorene. Remarkably, the I-V relation exhibits distinct responses with a marked change of the I-V relation along either the armchair or the zigzag directions depending on the type of molecules. Such selectivity and sensitivity to adsorption makes phosphorene a superior gas sensor that promises wide-ranging applications.

Phosphorene, the single- or few-layer form of black phosphorus, was recently rediscovered as a two-dimensional layered material holding great promise for applications in electronics and optoelectronics. Research into its fundamental properties and device applications has since seen exponential growth. In this Perspective, we review recent progress in phosphorene research, touching upon topics on fabrication, properties, and applications; we also discuss challenges and future research directions. We highlight the intrinsically anisotropic electronic, transport, optoelectronic, thermoelectric, and mechanical properties of phosphorene resulting from its puckered structure in contrast to those of graphene and transition-metal dichalcogenides. The facile fabrication and novel properties of phosphorene have inspired design and demonstration of new nanodevices; however, further progress hinges on resolutions to technical obstructions like surface degradation effects and nonscalable fabrication techniques. We also briefly describe the latest developments of more sophisticated design concepts and implementation schemes that address some of the challenges in phosphorene research. It is expected that this fascinating material will continue to offer tremendous opportunities for research and development for the foreseeable future.

Two-dimensional (2D) layered transition metal dichalcogenides (TMDs) have recently emerged as a new class of atomically thin semiconductors for diverse electronic, optoelectronic, and valleytronic applications. To explore the full potential of these 2D semiconductors requires a precise control of their band gap and electronic properties, which represents a significant challenge in 2D material systems. Here we demonstrate a systematic control of the electronic properties of 2D-TMDs by creating mixed alloys of the intrinsically p-type WSe2 and intrinsically n-type WS2 with variable alloy compositions. We show that a series of WS2xSe2-2x alloy nanosheets can be synthesized with fully tunable chemical compositions and optical properties. Electrical transport studies using back-gated field effect transistors demonstrate that charge carrier types and threshold voltages of the alloy nanosheet transistors can be systematically tuned by adjusting the alloy composition. A highly p-type behavior is observed in selenium-rich alloy, which gradually shifts to lightly p-type, and then switches to lightly n-type characteristics with the increasing sulfur atomic ratio, and eventually evolves into highly n-doped semiconductors in sulfur-rich alloys. The synthesis of WS2xSe2-2x nanosheets with tunable optical and electronic properties represents a critical step toward rational design of 2D electronics with tailored spectral responses and device characteristics.

Stable photocatalysts with excellent optical adsorption and low reaction barrier are the key for the water splitting. Here, we find that a two-dimensional Janus WSSe monolayer possesses the compelling photocatalytic properties from density functional theory simulations, which can be well modulated with strain deformation. Comprehensive investigations indicate that the Janus material not only exhibits strong optical absorbance in the visible spectrum, suitable band edge potentials, high carrier separation, and transfer efficiency but also has adequate driving forces of photoexcited carrier for water redox reaction and good resistance against photoinduced corrosion. Janus WSSe is therefore predicted to be a promising photocatalyst for water splitting. Moreover, we also find that tensile strains could further improve the photocatalytic performance for water splitting by effectively increasing the energy conversion efficiency and reducing the exciton binding energy. Our results not only predict a photocatalyst, which can utilize the visible light for overall water splitting, but also propose an effective path to extend the absorption spectra and raise the photocatalytic efficiency.

Photocatalytic water splitting is a promising technology to solve the energy crisis and provide renewable and clean energies. Recently, although numerous 2D materials have been proposed as the photocatalytic candidates, the strategies to effectively modulate photocatalytic reactions and conversion efficiency are still lacking. Herein, based on first-principles calculations, we show that the photocatalytic activities and energy conversion efficiency can be well tuned by ferroelectric–paraelectric phase transition of a AgBiP2Se6 monolayer. It is found that the AgBiP2Se6 monolayer has a higher potential and driving forces of photogenerated holes for water oxidation in the ferroelectric phase, but higher corresponding values of photogenerated electrons for the hydrogen reduction reaction in the paraelectric phase. Besides, the solar-to-hydrogen energy conversion efficiency is also tunable with the phase transition; it is up to 10.04% at the ferroelectric phase due to the better carrier utilization, but only 6.66% at the paraelectric phase. Moreover, the exciton binding energy is always smaller in the paraelectric state than that in the ferroelectric state, indicating that the ferroelectric switch could also make a directional adjustment to the photoexcited carrier separation. Our theoretical investigation not only reveals the importance of ferroelectric polarization on water splitting, but also opens an avenue to modify the photocatalytic properties of 2D ferroelectric materials via a ferroelectric switch.