We employ the plane-wave pseudopotential density functional method, as implemented in the Cambridge Serial Total Energy Package (CASTEP) to study the structural and elastic properties of MoS 2. 2 Theoretical Method and Computation Details Finally, summary of our main results are given in Section 4. Results and discussions for the structural, elastic, and electronic properties are presented in Section 3. The rest of the article is organised as follows: Theoretical methods and computational details are given in Section 2. It is expected that the present study will greatly help to give a deep insight into this material and can be a guide for its applications. In this work, we perform a systematical study on the structural, electronic, and elastic properties of bulk MoS 2 at 0 GPa and under pressures. However, many properties of bulk MoS 2 under pressure, such as electronic and elastic properties, are not in-depth studied. Our results show that no imaginary phonon frequency is observed in the whole Brillouin zone (BZ), indicating that the bulk MoS 2 is dynamically stable. Recently, we have investigated the phonon vibrations and thermal properties of MoS 2. In addition, the thermal transport properties of MoS 2 thin films were also presented. investigated the MoS 2-based nanostructures including atomic defects, nanoholes, nanodots, and antidots with spin-polarised density functional theory. This sensitivity stemmed from the change in the Mo–S bond length. They found that electronic properties of monolayer and bilayer MoS 2 were sensitive to the magnitude and direction of strain. investigated the strain-dependent electronic and magnetic properties of 2D monolayer and bilayer MoS 2 by using first-principles calculations. The geometric and electronic structures of graphene adsorption on MoS 2 monolayer have been studied by density functional theory. Īs a member of transition metal disulfides, molybdenum disulfide (MoS 2) has emerged as an excellent candidate for the study of fundamental physics in 2D materials. Many studies show that they are promising for use as catalysts, lubricants, or as an important material used in lithium batteries, phototransistors, and nanoelectronics. Depending on the combination of metal and chalcogen, the TMDs offer a wide rang of 2D materials: metals, superconductors, Mott’s insulators, charge-density-wave systems, and semiconductors. The TMDs materials have attracted growing attention due to their exotic properties and potential applications in electrical, mechanical, thermal, and optical fields. This leads to the finding of other 2D materials with finite band gap, such as transition metal dichalcogenides (TMDs). Gapless graphene is a very promising two-dimensional (2D) material, and it has limitations for its applications in nanoelectronics and nanophotonics. It is found that they all increase monotonically with the increasing pressure. In addition, the elastic constants C ij, bulk modulus B, shear modulus G, Young’s modulus Y, the Debye temperature Θ D, and hardness H of MoS 2 are also obtained successfully. The electronic charge density difference maps show the covalent characteristic of Mo–S, and the bonding properties of MoS 2 are investigated by using the Mulliken overlap population. We also analyse the partial density of states (PDOS) of MoS 2 at 0 and 14 GPa, which indicate that the whole valence bands of MoS 2 are mainly composed by the Mo-4 d and S-3 s states at 0 GPa, while they are mainly composed by the Mo-4 p, Mo-4 d, and S-3 p states at 14 GPa. Our calculations show that MoS 2 is an indirect band gap semiconductor and there is a vanishing anisotropy in the rate of structural change at around 25 GPa, which is consistent with the experimental result. The calculated lattice parameters a 0, c 0, and cell volume V 0 of MoS 2 are in good agreement with the available experimental data. The structural, electronic, and elastic properties of hexagonal layered crystal MoS 2 under pressure are investigated using first-principles calculations within the local density approximation (LDA).
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