Recently, benzotrithiophene graphdiyne (BTT-GDY), a novel two-dimensional (2D) carbon-based mater... more Recently, benzotrithiophene graphdiyne (BTT-GDY), a novel two-dimensional (2D) carbon-based material, was grown via a bottom-up synthesis strategy. Using the BTT-GDY lattice and by replacing the S atoms with N, NH and O, we designed three novel GDY lattices, which we named BTHP-, BTP- and BTF-GDY, respectively. Next, we explored structural, electronic, mechanical, optical, photocatalytic and Li-ion storage properties, as well as carrier mobilities, of novel GDY monolayers. Phonon dispersion relations, mechanical and failure behavior were explored using the machine learning interatomic potentials (MLIPs). The obtained HSE06 results reveal that BTX-GDYs (X = P, F, T) are direct gap semiconductors with band gaps in the range of 2.49–2.65 eV, whereas the BTHP-GDY shows a narrow indirect band gap of 0.06 eV. With appropriate band offsets, good carrier mobilities and a strong capability for the absorption of visible and ultraviolet range of light, BTF- and BTT-GDYs were predicted to be pr...
In the latest ground-breaking experimental advancement (Nature (2022), 606, 507), zero-dimensiona... more In the latest ground-breaking experimental advancement (Nature (2022), 606, 507), zero-dimensional fullerenes (C60) have been covalently bonded to form single-layer two-dimensional (2D) fullerene network, namely quasi-hexagonal-phase fullerene (qHPC60). Motivated by the aforementioned accomplishment, in this communication, for the first time, we explore the phononic and mechanical properties of the qHPC60 monolayer, employing state-of-the-art machine-learning interatomic potentials. By employing an efficient passive-training methodology, the thermal and mechanical properties were examined with an ab-initio level of accuracy using the classical molecular dynamics simulations. Predicted phonon dispersion confirmed the desirable dynamical stability of the qHPC60 monolayer. Room temperature lattice thermal conductivity is predicted to be ultralow and around 2.9 (5.7) W/m·K along the x(y) directions, which are by three orders of magnitude lower than that of the graphene. Close to the gro...
Accurate examination of electricity generation stemming from higher‐order deformation (flexoelect... more Accurate examination of electricity generation stemming from higher‐order deformation (flexoelectricity) in 2D layered materials is a highly challenging task to be investigated with either conventional computational or experimental tools. To address this challenge herein an innovative and computationally efficient approach on the basis of density functional theory (DFT) and machine‐learning interatomic potentials (MLIPs) with incorporated long‐range interactions to accurately investigate the flexoelectric energy conversion in 2D van der Waals (vdW) bilayers is proposed. In this approach, short‐range interactions are accurately defined using the moment tensor potentials trained over computationally inexpensive DFT‐based datasets. The long‐range electrostatic (charge and dipole) and vdW interaction parameters are calibrated from DFT simulations. Elaborated comparison of mechanical and piezoelectric properties extracted from the herein proposed approach with available data confirms the...
In this work, extensive reactive molecular dynamics simulations are conducted to analyze the nano... more In this work, extensive reactive molecular dynamics simulations are conducted to analyze the nanopore creation by nanoparticles impact over single-layer molybdenum disulfide (MoS2) with 1T and 2H phases. We also compare the results with graphene monolayer. In our simulations, nanosheets are exposed to a spherical rigid carbon projectile with high initial velocities ranging from 2 to 23 km/s. Results for three different structures are compared to examine the most critical factors in the perforation and resistance force during the impact. To analyze the perforation and impact resistance, kinetic energy and displacement time history of the projectile as well as perforation resistance force of the projectile are investigated. Interestingly, although the elasticity module and tensile strength of the graphene are by almost five times higher than those of MoS2, the results demonstrate that 1T and 2H-MoS2 phases are more resistive to the impact loading and perforation than graphene. For the...
We highlight that machine-learning interatomic potentials trained over short AIMD trajectories en... more We highlight that machine-learning interatomic potentials trained over short AIMD trajectories enable first-principles multiscale modeling, bridging DFT level accuracy to the continuum level and empowering the study of complex/novel nanostructures.
Mechanical response, dynamical/thermal stability, electronic/optical properties and photocatalyti... more Mechanical response, dynamical/thermal stability, electronic/optical properties and photocatalytic features of monoclinic As2X3 (X = S, Se and Te) nanosheets are explored via DFT simulations. As2Te3 lattice predicted by this study is found to exhibit superior superstretchability, outperforming other known 2D materials.
Group IV–V-type layered materials, such as SiP, SiAs, GeP and GeAs, are among the most attractive... more Group IV–V-type layered materials, such as SiP, SiAs, GeP and GeAs, are among the most attractive two-dimensional (2D) materials that exhibit anisotropic mechanical, optical and transport properties. In this short communication, we conducted density functional theory simulations to explore the prospect of SiP, SiAs, GeP and GeAs nanosheets for the water-splitting application. The semiconducting gaps of stress-free SiP, SiAs, GeP and GeAs monolayers were estimated to be 2.59, 2.34, 2.30 and 2.07 eV, respectively, which are within the desirable ranges for the water splitting. Moreover, all the considered nanomaterials were found to yield optical absorption in the visible spectrum, which is a critical feature for the employment in the solar water splitting systems. Our results furthermore confirm that the valence and conduction band edge positions in SiP, SiAs, GeP and GeAs monolayers also satisfy the requirements for the water splitting. Our results highlight the promising photocataly...
An amorphous polyethylene/silica (PE/S) interface exists in many materials. However, the research... more An amorphous polyethylene/silica (PE/S) interface exists in many materials. However, the research of the interfacial properties at microscale is lacking. Shear failure and adhesion properties of an amorphous PE/S interface are studied by molecular dynamics. The effects of PE chain length, the number of chains, and coupling agents on the shear behavior and interfacial adhesion are investigated. It is found that the modified silica (mS) surface induces an increase in the adhesion strength compared to unmodified S. The damage process and failure mode of the PE/S and PE/mS interface are analyzed at microscale. The contribution of bond length, bond angle, torsional potentials, and nonbonded energy is estimated as a function of the shear deformation to clarify the deformation mechanisms. The energy partitioning results indicate that the elastic, yield, and postyielding regions are mostly controlled by the nonbonded interactions. The dihedral motions of the chains also have an influence. F...
Recently, benzotrithiophene graphdiyne (BTT-GDY), a novel two-dimensional (2D) carbon-based mater... more Recently, benzotrithiophene graphdiyne (BTT-GDY), a novel two-dimensional (2D) carbon-based material, was grown via a bottom-up synthesis strategy. Using the BTT-GDY lattice and by replacing the S atoms with N, NH and O, we designed three novel GDY lattices, which we named BTHP-, BTP- and BTF-GDY, respectively. Next, we explored structural, electronic, mechanical, optical, photocatalytic and Li-ion storage properties, as well as carrier mobilities, of novel GDY monolayers. Phonon dispersion relations, mechanical and failure behavior were explored using the machine learning interatomic potentials (MLIPs). The obtained HSE06 results reveal that BTX-GDYs (X = P, F, T) are direct gap semiconductors with band gaps in the range of 2.49–2.65 eV, whereas the BTHP-GDY shows a narrow indirect band gap of 0.06 eV. With appropriate band offsets, good carrier mobilities and a strong capability for the absorption of visible and ultraviolet range of light, BTF- and BTT-GDYs were predicted to be pr...
In the latest ground-breaking experimental advancement (Nature (2022), 606, 507), zero-dimensiona... more In the latest ground-breaking experimental advancement (Nature (2022), 606, 507), zero-dimensional fullerenes (C60) have been covalently bonded to form single-layer two-dimensional (2D) fullerene network, namely quasi-hexagonal-phase fullerene (qHPC60). Motivated by the aforementioned accomplishment, in this communication, for the first time, we explore the phononic and mechanical properties of the qHPC60 monolayer, employing state-of-the-art machine-learning interatomic potentials. By employing an efficient passive-training methodology, the thermal and mechanical properties were examined with an ab-initio level of accuracy using the classical molecular dynamics simulations. Predicted phonon dispersion confirmed the desirable dynamical stability of the qHPC60 monolayer. Room temperature lattice thermal conductivity is predicted to be ultralow and around 2.9 (5.7) W/m·K along the x(y) directions, which are by three orders of magnitude lower than that of the graphene. Close to the gro...
Accurate examination of electricity generation stemming from higher‐order deformation (flexoelect... more Accurate examination of electricity generation stemming from higher‐order deformation (flexoelectricity) in 2D layered materials is a highly challenging task to be investigated with either conventional computational or experimental tools. To address this challenge herein an innovative and computationally efficient approach on the basis of density functional theory (DFT) and machine‐learning interatomic potentials (MLIPs) with incorporated long‐range interactions to accurately investigate the flexoelectric energy conversion in 2D van der Waals (vdW) bilayers is proposed. In this approach, short‐range interactions are accurately defined using the moment tensor potentials trained over computationally inexpensive DFT‐based datasets. The long‐range electrostatic (charge and dipole) and vdW interaction parameters are calibrated from DFT simulations. Elaborated comparison of mechanical and piezoelectric properties extracted from the herein proposed approach with available data confirms the...
In this work, extensive reactive molecular dynamics simulations are conducted to analyze the nano... more In this work, extensive reactive molecular dynamics simulations are conducted to analyze the nanopore creation by nanoparticles impact over single-layer molybdenum disulfide (MoS2) with 1T and 2H phases. We also compare the results with graphene monolayer. In our simulations, nanosheets are exposed to a spherical rigid carbon projectile with high initial velocities ranging from 2 to 23 km/s. Results for three different structures are compared to examine the most critical factors in the perforation and resistance force during the impact. To analyze the perforation and impact resistance, kinetic energy and displacement time history of the projectile as well as perforation resistance force of the projectile are investigated. Interestingly, although the elasticity module and tensile strength of the graphene are by almost five times higher than those of MoS2, the results demonstrate that 1T and 2H-MoS2 phases are more resistive to the impact loading and perforation than graphene. For the...
We highlight that machine-learning interatomic potentials trained over short AIMD trajectories en... more We highlight that machine-learning interatomic potentials trained over short AIMD trajectories enable first-principles multiscale modeling, bridging DFT level accuracy to the continuum level and empowering the study of complex/novel nanostructures.
Mechanical response, dynamical/thermal stability, electronic/optical properties and photocatalyti... more Mechanical response, dynamical/thermal stability, electronic/optical properties and photocatalytic features of monoclinic As2X3 (X = S, Se and Te) nanosheets are explored via DFT simulations. As2Te3 lattice predicted by this study is found to exhibit superior superstretchability, outperforming other known 2D materials.
Group IV–V-type layered materials, such as SiP, SiAs, GeP and GeAs, are among the most attractive... more Group IV–V-type layered materials, such as SiP, SiAs, GeP and GeAs, are among the most attractive two-dimensional (2D) materials that exhibit anisotropic mechanical, optical and transport properties. In this short communication, we conducted density functional theory simulations to explore the prospect of SiP, SiAs, GeP and GeAs nanosheets for the water-splitting application. The semiconducting gaps of stress-free SiP, SiAs, GeP and GeAs monolayers were estimated to be 2.59, 2.34, 2.30 and 2.07 eV, respectively, which are within the desirable ranges for the water splitting. Moreover, all the considered nanomaterials were found to yield optical absorption in the visible spectrum, which is a critical feature for the employment in the solar water splitting systems. Our results furthermore confirm that the valence and conduction band edge positions in SiP, SiAs, GeP and GeAs monolayers also satisfy the requirements for the water splitting. Our results highlight the promising photocataly...
An amorphous polyethylene/silica (PE/S) interface exists in many materials. However, the research... more An amorphous polyethylene/silica (PE/S) interface exists in many materials. However, the research of the interfacial properties at microscale is lacking. Shear failure and adhesion properties of an amorphous PE/S interface are studied by molecular dynamics. The effects of PE chain length, the number of chains, and coupling agents on the shear behavior and interfacial adhesion are investigated. It is found that the modified silica (mS) surface induces an increase in the adhesion strength compared to unmodified S. The damage process and failure mode of the PE/S and PE/mS interface are analyzed at microscale. The contribution of bond length, bond angle, torsional potentials, and nonbonded energy is estimated as a function of the shear deformation to clarify the deformation mechanisms. The energy partitioning results indicate that the elastic, yield, and postyielding regions are mostly controlled by the nonbonded interactions. The dihedral motions of the chains also have an influence. F...
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