RESUMEN
CONTENT: In this thesis, the role of N atom doping and biaxial strain in modulating the electronic structure and optical properties of antimonene has been deeply investigated using a first-principles approach based on density-functional theory. The results show that N doping significantly reduces the band gap of antimonene and introduces new electronic states, thus affecting its electronic structure. In terms of optical properties, N doping reduces the static permittivity of antimonene and alters its absorption, reflection, and energy loss properties. In addition, biaxial strain further enhanced the modulation effect of these properties. This study not only provides theoretical support for the application of antimonene in the field of high-performance two-dimensional electronic and optoelectronic devices, but also reveals strain and doping as an effective means to modulate the physical properties of two-dimensional materials. METHODS: For the calculations, we used the DFT-based CASTEP software package for the simulation of the electronic structure. In order to more accurately characterize the weak interactions between two-dimensional materials, we specifically introduced the Van der Waals dispersion correction. We have chosen the Perdew-Burke-Ernzerhof (PBE) exchange-correlation generalization under the generalized gradient approximation (GGA) and combined it with the Van der Waals correction term in order to fully consider the electronic structure of antimonene. For the calculation parameter settings, we set the truncation energy to 400 eV to ensure the accuracy of the calculation. Meanwhile, we adopt a 6 × 6 × 1 k-point grid for Brillouin zone sampling to obtain more accurate energy band structure and density of states information. For the convergence settings, the convergence criteria for both the system energy and the interaction force between atoms were set to 1 × 10-5 eV and 0.01 eV/Å, respectively. We selected a 3 × 3 × 1 supercell model with 18 Sb atoms. A vacuum thickness of 18 Å was established in the Z direction, which is sufficient to avoid interactions between the two atomic layers above and below the periodic structure.
RESUMEN
CONTEXT: The incorporation of functionalized carbon nanotubes can enhance the mechanical properties of cement-based materials. However, the types of functional groups and their roles in composite materials are not yet clear. In this study, molecular dynamics (MD) simulation methods were employed to investigate the mechanical performance of hybridized calcium silicate hydrate gel reinforced with pure carbon nanotubes, epoxy-coated carbon nanotubes, carboxylated carbon nanotubes, and hydroxylated carbon nanotubes. The results indicate that the addition of all four types of nanotubes can enhance the mechanical properties of hydrated calcium silicate gel compared to pure C-S-H. Tensile loading results show that carbon nanotubes can act as bridges for microcracks in the composite material, and functionalized nanotubes exhibit a better reinforcing effect than pure carbon nanotubes. Under tensile stress, hydroxylated nanotubes are more effective in increasing the toughness of the composite material, while carboxylated nanotubes tend to enhance the strength of the composite material. The compressive loading results indicate that the compressive strength of cement-based materials is higher than their tensile strength. Overall, carboxylated nanotubes show particularly remarkable performance in enhancing the mechanical properties of cement-based materials. Compared to pure C-S-H gel, the tensile and compressive elastic moduli of carboxylated nanotube/C-S-H composite material increased by 18.13% and 34.78%, respectively. Its tensile and compressive strengths also increased by 30.40% and 40.23%, respectively. METHOD: All molecular dynamics simulations were performed on the classical computational simulation platform LAMMPS. In this paper, the parameters in the ClayFF force field are chosen to simulate calcium hydrated silicate (/C-S-H), and the ClayFF-CVFF combined force field is used to simulate the mechanical properties of the CNT/C-S-H molecular model structure.
