In this work, we report on the mechanical responses and fracture behavior of pristine and defected monolayer 1T-Titanium Disulfide using classical molecular dynamics simulation. We investigated the effect of temperature, strain rate and defect ratio on the uniaxial tensile properties in both armchair and zigzag direction. We found that monolayer TiS2 shows isotropic uniaxial tensile properties except for failure strain which is greater in zigzag direction than armchair direction. We also observed a negative correlation of ultimate tensile strength, failure strain and young's modulus with temperature and defect ratio. Results depicts that strain rate has no effect on the young's modulus of monolayer TiS2 but higher strain rate results in higher ultimate tensile strength and failure strain.
Light emission in atomically thin heterostructures is known to depend on the type of materials, number and stacking sequence of the constituent layers. Here we show that the thickness of a two-dimensional substrate can be crucial in modulating the light emission. We study the layer-dependent charge transfer in vertical heterostructures built from monolayer tungsten disulphide (WS2) on one- and two-layer epitaxial graphene, unravelling the effect that the interlayer electronic coupling has on the excitonic properties of such heterostructures. We bring evidence that the excitonic properties of W…
We investigate the valley related carrier dynamics in monolayer MoS2 using helicity resolved non-degenerate ultrafast pump-probe spectroscopy at the vicinity of the high-symmetry K point under the temperature down to 78 K. Monolayer MoS2 shows remarkable transient reflection signals, in stark contrast to bilayer and bulk MoS2 due to the enhancement of many-body effect at reduced dimensionality. The helicity resolved ultrafast time-resolved result shows that the valley polarization is preserved for only several ps before scattering process makes it undistinguishable. We suggest that the dynamic…
The electronic properties of monolayer tin dulsulphide (ML-SnS2), a recently synthesized metal dichalcogenide, are studied by a combination of first-principles calculations and tight-binding (TB) approximation. An effective lattice Hamiltonian based on six hybrid sp-like orbitals with trigonal rotation symmetry are proposed to calculate the band structure and density of states for ML-SnS2, which demonstrates good quantitative agreement with relativistic density functional theory calculations in a wide energy range. We show that the proposed TB model can be easily applied to the case of an exte…
We derive, from an empirical interaction potential, an analytic formula for the elastic bending modulus of single-layer MoS2 (SLMoS2). By using this approach, we do not need to define or estimate a thickness value for SLMoS2, which is important due to the substantial controversy in defining this value for two-dimensional or ultrathin nanostructures such as graphene and nanotubes. The obtained elastic bending modulus of 9.61 eV in SLMoS2 is significantly higher than the bending modulus of 1.4 eV in graphene, and is found to be within the range of values that are obtained using thin shell theory…
Ab initio calculations within the density-functional theory formalism are performed to investigate the ground state, electric charge doping, and electronic properties of titanium and titanium dioxide monolayers adsorbed on a graphene surface. A new ground state structrure of Ti monolayer adsorbed on graphene is reported which is shown to be stable up to T = 500 K. Effects due to lower and higher Ti adatoms coverage are studied. We find that the adsorbed Ti provides a strong n-type doping which supports recent experimental observations. On the other hand, TiO_2 can induce both p- and n-type dop…
Monolayer transition metal dichalcogenides are promising materials for photoelectronic devices. Among them, molybdenum disulphide (MoS$_2$) and tungsten disulphide (WS$_2$) are some of the best candidates due to their favorable band gap values and band edge alignments. Here we consider various perturbative corrections to the DFT electronic structure, e.g. GW, spin-orbit coupling, as well as many-body excitonic and trionic effects, and calculate accurate band gaps as a function of homogeneous strain in these materials. We show that all of these corrections are of comparable magnitudes and need …
Despite 2D materials holding great promise for a broad range of applications, the proliferation of devices and their fulfillment of real-life demands are still far from being realized. Experimentally obtainable samples commonly experience a wide range of perturbations (ripples and wrinkles, point and line defects, grain boundaries, strain field, doping, water intercalation, oxidation, edge reconstructions) significantly deviating the properties from idealistic models. These perturbations, in general, can be entangled or occur in groups with each group forming a complex perturbation making the …
A plethora of different morphologies are fabricated by the self assembly of molybdenum disulphide (MoS2) exfoliated flakes with the help of Langmuir-Blodgett (LB) technique at the liquid/air interface. The MoS2 flakes are chemically exfoliated in various solvents but their stable sheet like assembly on substrate is achieved only in case of the flakes exfoliated in dimethylformamide. The density of the monolayer sheets is finely controlled by the surface pressure while the stabilization of MoS2 LB film onto the water subphase results in its self assembly into diffusion limited cluster aggregate…
Two-dimensional boron structures, due to the diversity of properties, attract great attention because of their potential applications in nanoelectronic devices. A series of \ce{TiB_x} ($4\leq x \leq 11$) monolayers are efficiently constructed through our motif based method and theoretically investigated through high-throughput first-principles calculations. The configurations are generated based on motifs of boron triangular/quadrilateral fragments and multicoordinate titanium-centered boron molecular wheels. Besides priviously reported \ce{TiB4} which was discovered by global search method, w…
A new two-dimensional (2D) layered material, namely, titanium trisulfide (TiS$_3$) monolayer sheet, is predicted to possess desired electronic properties for nanoelectronic applications. On basis of the first-principles calculations within the framework of density functional theory and deformation theory, we show that the TiS$_3$ 2D crystal is a direct gap semiconductor with a band gap of 1.06 eV and high carrier mobility. More remarkably, the in-plane electron mobility of the 2D TiS$_3$ is highly anisotropic, amounting to $\sim$10,000 cm$^2$V$^{-1}$s$^{-1}$ in the \emph{b} direction, which is…
We have decoupled the intrinsic optical and electrostatic effects arising in monolayer and few-layer molybdenum disulphide from those influenced by the flake-substrate interaction.
The structural, elastic and electronic properties of two-dimensional (2D) titanium carbide/nitride based pristine (Tin+1Cn/Tin+1Nn) and functionalized MXenes (Tin+1CnT2/Tin+1NnT2, T stands for the terminal groups: -F, -O and -OH, n = 1, 2, 3) are investigated by density functional theory calculations. Carbide-based MXenes possess larger lattice constants and monolayer thicknesses than nitride-based MXenes. The in-plane Young's moduli of Tin+1Nn are larger than those of Tin+1Cn, whereas in both systems they decrease with the increase of the monolayer thickness. Cohesive energy calculations indi…
Valley- and Spin-Dependent Electronic and Transport Properties of Two-Dimensional Altermagnetic Titanium-Based Chalcogenide Halides
Northwest University（西北大学）；Shaanxi Key Laboratory for Theoretical Physics Frontiers（陕西省理论物理前沿重点实验室）；Peng Huanwu Center for Fundamental Theory（彭桓武基础理论研究中心）；Fundamental Discipline Research Center for Quantum Science and Technology of Shaanxi Province（陕西省量子科学与技术基础学科研究中心）
Organohalide perovskite with a variety of surface structures and morphologies have shown promising potential owing to the choice of the type of heterostructure dependent stability. We systematically investigate and discuss the impact of 2-dimensional molybdenum-disulphide (MoS2), molybdenum-diselenide (MoSe2), tungsten-disulphide (WS2), tungsten-diselenide (WSe2), boron- nitiride (BN) and graphene monolayers on band-gap and energy stability of organic-inorganic halide perovskites. We found that MAPbI3ML deposited on BN-ML shows room temperature stability (-25 meV~300K) with an optimal bandgap …
We report on the integration of monolayer molybdenum disulphide with silicon nitride microresonators assembled by visco-elastic layer transfer techniques. Evanescent coupling from the resonator mode to the monolayer is confirmed through measurements of cavity transmission. The absorption of the monolayer semiconductor flakes in this geometry is determined to be 850 dB/cm, which is larger than that of graphene and black phosphorus with the same thickness. This technique can be applied to diverse monolayer semiconductors for assembling hybrid optoelectronic devices such as photodetectors and mod…
The objective of this work is to study the effects of charge redistribution, applied layer-normal electric fields, applied strain, and layer engineering on the band alignment of Black Phosphorus (BP)/Molybdenum disulphide (MoS2) heterostructure through Density Functional Theory (DFT) simulations. Black phosphorus works as a p-type material with high mobility, mechanical flexibility, and sensitivity to number of layers. Combining it with the more electronegative material, MoS2 results in strong carrier confinement and a Type II heterostructure. Charge redistribution among the layers shifts the …
We show the possibility of tailoring the molecular arrangement, as well as the chemical and structural modifications, of porphyrins at the monolayer saturation coverage on TiO2(110) by Synchrotron photoemission, electron diffraction, STM topography and DFT calculations. Free-base tetra-phenyl-porphyrins (2H-TPP) adsorb on the oxygen rows, where they can spontaneously capture two additional hydrogen atoms at their iminic nitrogens (4H-TPP). Both 2H-TPP and 4H-TPP molecules aggregate into a commensurate phase at the saturation coverage of one monolayer. Upon sample heating, a self-metalation rea…
Monolayer molybdenum disulphide (MoS$_2$) is a promising two-dimensional (2D) material for nanoelectronic and optoelectronic applications. The large-area growth of MoS$_2$ has been demonstrated using chemical vapor deposition (CVD) in a wide range of deposition temperatures from 600 °C to 1000 °C. However, a direct comparison of growth parameters and resulting material properties has not been made so far. Here, we present a systematic experimental and theoretical investigation of optical properties of monolayer MoS$_2$ grown at different temperatures. Micro-Raman and photoluminescence (PL) stu…
We report circularly-polarized optical reflection spectroscopy of monolayer WS$_2$ and MoS$_2$ at low temperatures (4~K) and in high magnetic fields to 65~T. Both the A and the B exciton transitions exhibit a clear and very similar Zeeman splitting of approximately $-$230~$μ$eV/T ($g\simeq -4$), providing the first measurements of the valley Zeeman effect and associated $g$-factors in monolayer transition-metal disulphides. These results complement and are compared with recent low-field photoluminescence measurements of valley degeneracy breaking in the monolayer diselenides MoSe$_2$ and WSe$_…
The realization of ordered strain fields in two-dimensional crystals is an intriguing perspective in many respects, including the instauration of novel transport regimes and the achievement of enhanced device performances. In this work, we demonstrate the possibility to subject micrometric regions of atomically-thin molybdenum disulphide (MoS2) to giant strains with the desired ordering. Mechanically-deformed MoS2 membranes can be obtained by proton-irradiation of bulk flakes, leading to the formation of monolayer domes containing pressurized hydrogen. By pre-patterning the flakes via depositi…
Half-light half-matter quasiparticles termed exciton-polaritons arise through the strong coupling of excitons and cavity photons. They have been used to demonstrate a wide array of fundamental phenomena and potential applications ranging from Bose-Einstein like condensation to analog Hamiltonian simulators and chip-scale interferometers. Recently the two dimensional transition metal dichalcogenides (TMDs) owing to their large exciton binding energies, oscillator strength and valley degree of freedom have emerged as a very attractive platform to realize exciton-polaritons at elevated temperatur…
Surface scattering is the key limiting factor to thermal transport in dielectric crystals as the length scales are reduced or when temperature is lowered. To explain this phenomenon, it is commonly assumed that the mean free paths of heat carriers are bound by the crystal size and that thermal conductivity is reduced in a manner proportional to such mean free paths. We show here that these conclusions rely on simplifying assumptions and approximated transport models. Instead, starting from the linearized Boltzmann transport equation in the relaxon basis, we show how the problem can be reduced …
