Abstract:We conduct molecular dynamics simulations to study the mechanical and thermal properties of monolayer indium selenide (InSe) sheets. The influences of temperature, intrinsic structural defect on the tensile properties were assessed by tensile strength, fracture strain, and Young’s modulus. We found that the tensile strength, fracture strain, and Young’s modulus reduce as increasing temperature. The results also indicate that with the existence of defects, the stress is concentrated at the region around the vac… Show more
“…10 e. It is worthy to note that the thermal conductivity decrease with increasing temperature. This trend is consistent with our previous studies 58 , 59 that have been studied for other 2D materials. This can be explained as follows: based on the principle of thermal conductivity 60 , the thermal conductivity can be expressed by the following expression: Figure 10 ( a , b ) The relation between the thermal conductivity and the length of the monolayer MoS 2 membrane in the armchair and zigzag directions at various temperatures.…”
For practical application, determining the thermal and mechanical characterization of nanoporous two-dimensional MoS2 membranes is critical. To understand the influences of the temperature and porosity on the mechanical properties of single-layer MoS2 membrane, uniaxial and biaxial tensions were conducted using molecular dynamics simulations. It was found that Young’s modulus, ultimate strength, and fracture strain reduce with the temperature increases. At the same time, porosity effects were found to cause a decrease in the ultimate strength, fracture strain, and Young’s modulus of MoS2 membranes. Because the pore exists, the most considerable stresses will be concentrated around the pore site throughout uniaxial and biaxial tensile tests, increasing the possibility of fracture compared to tensing the pristine membrane. Moreover, this article investigates the impacts of temperature, porosity, and length size on the thermal conductivity of MoS2 membrane using the non-equilibrium molecular dynamics (NEMD) method. The results show that the thermal conductivity of the MoS2 membrane is strongly dependent on the temperature, porosity, and length size. Specifically, the thermal conductivity decreases as the temperature increases, and the thermal conductivity reduces as the porosity density increases. Interestingly, the thermal and mechanical properties of the pristine MoS2 membrane are similar in armchair and zigzag directions.
“…10 e. It is worthy to note that the thermal conductivity decrease with increasing temperature. This trend is consistent with our previous studies 58 , 59 that have been studied for other 2D materials. This can be explained as follows: based on the principle of thermal conductivity 60 , the thermal conductivity can be expressed by the following expression: Figure 10 ( a , b ) The relation between the thermal conductivity and the length of the monolayer MoS 2 membrane in the armchair and zigzag directions at various temperatures.…”
For practical application, determining the thermal and mechanical characterization of nanoporous two-dimensional MoS2 membranes is critical. To understand the influences of the temperature and porosity on the mechanical properties of single-layer MoS2 membrane, uniaxial and biaxial tensions were conducted using molecular dynamics simulations. It was found that Young’s modulus, ultimate strength, and fracture strain reduce with the temperature increases. At the same time, porosity effects were found to cause a decrease in the ultimate strength, fracture strain, and Young’s modulus of MoS2 membranes. Because the pore exists, the most considerable stresses will be concentrated around the pore site throughout uniaxial and biaxial tensile tests, increasing the possibility of fracture compared to tensing the pristine membrane. Moreover, this article investigates the impacts of temperature, porosity, and length size on the thermal conductivity of MoS2 membrane using the non-equilibrium molecular dynamics (NEMD) method. The results show that the thermal conductivity of the MoS2 membrane is strongly dependent on the temperature, porosity, and length size. Specifically, the thermal conductivity decreases as the temperature increases, and the thermal conductivity reduces as the porosity density increases. Interestingly, the thermal and mechanical properties of the pristine MoS2 membrane are similar in armchair and zigzag directions.
“…As a result, according to Eq. ( 9 ) we can see that the κ of borophene nanosheet decreases with increasing porosity due to the phonon-defect scattering effect, which is in good agreement with our previous study 58 . Moreover, these MD simulation results are in accordance with the earlier works 59 – 62 .…”
Section: Resultssupporting
confidence: 92%
“…According to previous studies 47 , 58 , as the defect density increases, the phonon-defect scattering increases and the l phonon-defect decreases. As a result, according to Eq.…”
Evaluating the effect of porosity and ambient temperature on mechanical characteristics and thermal conductivity is vital for practical application and fundamental material property. Here we report that ambient temperature and porosity greatly influence fracture behavior and material properties. With the existence of the pore, the most significant stresses will be concentrated around the pore position during the uniaxial and biaxial processes, making fracture easier to occur than when tensing the perfect sheet. Ultimate strength and Young’s modulus degrade as porosity increases. The ultimate strength and Young's modulus in the zigzag direction is lower than the armchair one, proving that the borophene membrane has anisotropy characteristics. The deformation behavior of borophene sheets when stretching biaxial is more complicated and rough than that of uniaxial tension. In addition, the results show that the ultimate strength, failure strain, and Young’s modulus degrade with growing temperature. Besides the tensile test, this paper also uses the non-equilibrium molecular dynamics (NEMD) approach to investigate the effects of length size, porosity, and temperature on the thermal conductivity (κ) of borophene membranes. The result points out that κ increases as the length increases. As the ambient temperature increases, κ decreases. Interestingly, the more porosity increases, the more κ decreases. Moreover, the results also show that the borophene membrane is anisotropic in heat transfer.
“…In 2020, Pham and Fang [162] predicted a RT κ of 46.18 and 45.87 W m −1 K −1 in the armchair and zigzag direction for monolayer InSe, respectively, through the none-equilibrium molecular dynamics simulations. These values of κ are similar to the results in Wan's work [64] and Pandey's work [152].…”
Section: Thermal Conductivity Of 2d Insementioning
Recently, two-dimensional (2D) Indium Selenide (InSe) has been receiving much attention in the scientific community due to its reduced size, extraordinary physical properties, and potential applications in various fields. In this review, we discussed the recent research advancement in the carrier and phonon transport properties of 2D InSe and its related Janus structures. We first introduced the progress in the synthesis of 2D InSe. We summarized the recent experimental and theoretical works on the carrier mobility, thermal conductivity, and thermoelectric characteristics of 2D InSe. Based on the Boltzmann transport equation, the mechanisms underlying carrier or phonon scattering of 2D InSe were discussed in detail. Moreover, the structural and transport properties of Janus structures based on InSe were also presented, with emphasis on the theoretical simulations. At last, we discussed the prospects for continued research of 2D InSe.
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