Adsorption of gas molecules on monolayer MoS2 and effect of applied electric field
TL;DR: Theoretical results are consistent with the recent experiments and suggest MoS2 as a potential material for gas sensing application because of its ability to be significantly modulated by a perpendicular electric field.
Abstract: Using first-principles calculations, we investigate the adsorption of various gas molecules (H2, O2, H2O, NH3, NO, NO2, and CO) on monolayer MoS2. The most stable adsorption configuration, adsorption energy, and charge transfer are obtained. It is shown that all the molecules are weakly adsorbed on the monolayer MoS2 surface and act as charge acceptors for the monolayer, except NH3 which is found to be a charge donor. Furthermore, we show that charge transfer between the adsorbed molecule and MoS2 can be significantly modulated by a perpendicular electric field. Our theoretical results are consistent with the recent experiments and suggest MoS2 as a potential material for gas sensing application.
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TL;DR: This review attempts to provide an overview of the research relevant to the structural and physical properties, fabrication methods, and electronic devices of few-layer MoS2.
Abstract: Due to the recent expanding interest in two-dimensional layered materials, molybdenum disulfide (MoS2) has been receiving much research attention. Having an ultrathin layered structure and an appreciable direct band gap of 1.9 eV in the monolayer regime, few-layer MoS2 has good potential applications in nanoelectronics, optoelectronics, and flexible devices. In addition, the capability of controlling spin and valley degrees of freedom makes it a promising material for spintronic and valleytronic devices. In this review, we attempt to provide an overview of the research relevant to the structural and physical properties, fabrication methods, and electronic devices of few-layer MoS2. Recent developments and advances in studying the material are highlighted.
1,125 citations
TL;DR: In this article, first-principles calculations of the adsorption of CO, CO2, NH3, NO, and NO2 gas molecules on a monolayer phosphorene were performed.
Abstract: Recent reports on the fabrication of phosphorene, that is, 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, CO2, NH3, NO, and NO2 gas molecules on a monolayer phosphorene. Our results predict superior sensing performance of phosphorene that rivals or even surpasses that of other 2D materials such as graphene and MoS2. We determine the optimal adsorption positions of these molecules on the phosphorene and identify molecular doping, that is, 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 the nonequilibrium Green's function (NEGF) formalism. The transport features show large (1-2 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.
846 citations
TL;DR: The fabrication of field-effect transistors based on single layers and bilayers of the semiconductor WS2 and the investigation of their electronic transport properties are reported, finding that the doping level strongly depends on the device environment and that long in situ annealing drastically improves the contact transparency.
Abstract: We report on the fabrication of field-effect transistors based on single layers and bilayers of the semiconductor WS2 and the investigation of their electronic transport properties. We find that the doping level strongly depends on the device environment and that long in situ annealing drastically improves the contact transparency, allowing four-terminal measurements to be performed and the pristine properties of the material to be recovered. Our devices show n-type behavior with a high room temperature on/off current ratio of similar to 10(6). They show clear metallic behavior at high charge carrier densities and mobilities as high as similar to 140 cm(2)/(V s) at low temperatures (above 300 cm(2)/(V s) in the case of bilayers). In the insulating regime, the devices exhibit variable range hopping, with a localization length of about 2 nm that starts to increase as the Fermi level enters the conduction band. The promising electronic properties of WS2, comparable to those of single layer MoS2 and WSe2, together with its strong spin-orbit coupling, make it interesting for future applications in electronic, optical, and valleytronic devices.
615 citations
TL;DR: In this article, the authors discuss the latest advancements in the 2D layered inorganic materials for gas sensors and introduce various types of gas-sensing devices and describe the basic parameters and influence factors of the gas sensors to further enhance their performance.
Abstract: Two-dimensional (2D) layered inorganic nanomaterials have attracted huge attention due to their unique electronic structures, as well as extraordinary physical and chemical properties for use in electronics, optoelectronics, spintronics, catalysts, energy generation and storage, and chemical sensors Graphene and related layered inorganic analogues have shown great potential for gas-sensing applications because of their large specific surface areas and strong surface activities This review aims to discuss the latest advancements in the 2D layered inorganic materials for gas sensors We first elaborate the gas-sensing mechanisms and introduce various types of gas-sensing devices Then, we describe the basic parameters and influence factors of the gas sensors to further enhance their performance Moreover, we systematically present the current gas-sensing applications based on graphene, graphene oxide (GO), reduced graphene oxide (rGO), functionalized GO or rGO, transition metal dichalcogenides, layered II
529 citations
TL;DR: This work reports on highly stable and high-performance monolayer and bilayer MoS2 photodetectors encapsulated with atomic layer deposited hafnium oxide, showing enhanced electronic properties by isolating them from the ambience as strong n-type doping, vanishing hysteresis, and reduced device resistance.
Abstract: Semiconducting, two-dimensional molybdenum disulfide (MoS2) is considered a promising new material for highly sensitive photodetection, because of its atomically thin profile and favorable bandgap. However, reported photodetectors to date show strong variation in performance due to the detrimental and uncontrollable effects of environmental adsorbates on devices due to large surface to volume ratio. Here, we report on highly stable and high-performance monolayer and bilayer MoS2 photodetectors encapsulated with atomic layer deposited hafnium oxide. The protected devices show enhanced electronic properties by isolating them from the ambience as strong n-type doping, vanishing hysteresis, and reduced device resistance. By controlling the gate voltage the responsivity and temporal response can be tuned by several orders of magnitude with R ∼ 10-10(4) A/W and t ∼ 10 ms to 10 s. At strong negative gate voltage, the detector is operated at higher speed and simultaneously exhibits a low-bound, record sensitivity of D* ≥ 7.7 × 10(11) Jones. Our results lead the way for future application of ultrathin, flexible, and high-performance MoS2 detectors and prompt for further investigation in encapsulated transition metal dichalcogenide optoelectronics.
509 citations
References
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TL;DR: An efficient scheme for calculating the Kohn-Sham ground state of metallic systems using pseudopotentials and a plane-wave basis set is presented and the application of Pulay's DIIS method to the iterative diagonalization of large matrices will be discussed.
Abstract: We present an efficient scheme for calculating the Kohn-Sham ground state of metallic systems using pseudopotentials and a plane-wave basis set. In the first part the application of Pulay's DIIS method (direct inversion in the iterative subspace) to the iterative diagonalization of large matrices will be discussed. Our approach is stable, reliable, and minimizes the number of order ${\mathit{N}}_{\mathrm{atoms}}^{3}$ operations. In the second part, we will discuss an efficient mixing scheme also based on Pulay's scheme. A special ``metric'' and a special ``preconditioning'' optimized for a plane-wave basis set will be introduced. Scaling of the method will be discussed in detail for non-self-consistent and self-consistent calculations. It will be shown that the number of iterations required to obtain a specific precision is almost independent of the system size. Altogether an order ${\mathit{N}}_{\mathrm{atoms}}^{2}$ scaling is found for systems containing up to 1000 electrons. If we take into account that the number of k points can be decreased linearly with the system size, the overall scaling can approach ${\mathit{N}}_{\mathrm{atoms}}$. We have implemented these algorithms within a powerful package called VASP (Vienna ab initio simulation package). The program and the techniques have been used successfully for a large number of different systems (liquid and amorphous semiconductors, liquid simple and transition metals, metallic and semiconducting surfaces, phonons in simple metals, transition metals, and semiconductors) and turned out to be very reliable. \textcopyright{} 1996 The American Physical Society.
81,985 citations
"Adsorption of gas molecules on mono..." refers methods in this paper
...The electric field in VASP is actualized by adding an artificial dipole sheet at the center of the simulation cell....
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...First-principles calculations are performed using the Vienna ab initio simulation package (VASP) [29,30] on the basis of density functional theory (DFT)....
[...]
...Methods First-principles calculations are performed using the Vienna ab initio simulation package (VASP) [29,30] on the basis of density functional theory (DFT)....
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TL;DR: In this article, a method for generating sets of special points in the Brillouin zone which provides an efficient means of integrating periodic functions of the wave vector is given, where the integration can be over the entire zone or over specified portions thereof.
Abstract: A method is given for generating sets of special points in the Brillouin zone which provides an efficient means of integrating periodic functions of the wave vector. The integration can be over the entire Brillouin zone or over specified portions thereof. This method also has applications in spectral and density-of-state calculations. The relationships to the Chadi-Cohen and Gilat-Raubenheimer methods are indicated.
51,059 citations
TL;DR: In this paper, the authors present an ab initio quantum-mechanical molecular-dynamics calculations based on the calculation of the electronic ground state and of the Hellmann-Feynman forces in the local density approximation.
Abstract: We present ab initio quantum-mechanical molecular-dynamics calculations based on the calculation of the electronic ground state and of the Hellmann-Feynman forces in the local-density approximation at each molecular-dynamics step. This is possible using conjugate-gradient techniques for energy minimization, and predicting the wave functions for new ionic positions using subspace alignment. This approach avoids the instabilities inherent in quantum-mechanical molecular-dynamics calculations for metals based on the use of a fictitious Newtonian dynamics for the electronic degrees of freedom. This method gives perfect control of the adiabaticity and allows us to perform simulations over several picoseconds.
32,798 citations
"Adsorption of gas molecules on mono..." refers methods in this paper
...The electric field in VASP is actualized by adding an artificial dipole sheet at the center of the simulation cell....
[...]
...First-principles calculations are performed using the Vienna ab initio simulation package (VASP) [29,30] on the basis of density functional theory (DFT)....
[...]
...Methods First-principles calculations are performed using the Vienna ab initio simulation package (VASP) [29,30] on the basis of density functional theory (DFT)....
[...]
TL;DR: This work reviews the historical development of Transition metal dichalcogenides, methods for preparing atomically thin layers, their electronic and optical properties, and prospects for future advances in electronics and optoelectronics.
Abstract: Single-layer metal dichalcogenides are two-dimensional semiconductors that present strong potential for electronic and sensing applications complementary to that of graphene.
13,348 citations
TL;DR: The electronic properties of ultrathin crystals of molybdenum disulfide consisting of N=1,2,…,6 S-Mo-S monolayers have been investigated by optical spectroscopy and the effect of quantum confinement on the material's electronic structure is traced.
Abstract: The electronic properties of ultrathin crystals of molybdenum disulfide consisting of N=1,2,…,6 S-Mo-S monolayers have been investigated by optical spectroscopy Through characterization by absorption, photoluminescence, and photoconductivity spectroscopy, we trace the effect of quantum confinement on the material's electronic structure With decreasing thickness, the indirect band gap, which lies below the direct gap in the bulk material, shifts upwards in energy by more than 06 eV This leads to a crossover to a direct-gap material in the limit of the single monolayer Unlike the bulk material, the MoS₂ monolayer emits light strongly The freestanding monolayer exhibits an increase in luminescence quantum efficiency by more than a factor of 10⁴ compared with the bulk material
12,822 citations
"Adsorption of gas molecules on mono..." refers methods in this paper
...9 eV [20] and can be readily used to fabricate an interband tunnel field-effect transistor (FET) [21-26]....
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