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Register a new userA Reactive Molecular Dynamics Study of Hydrogenation on Diamond Surfaces
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Hydrogenated diamond has been regarded as a promising material in electronic device applications, especially in field-effect transistors (FETs). However, the quality of diamond hydrogenation has not yet been established, nor has the specific orientation that would provide the optimum hydrogen coverage. In addition, most theoretical work in the literature use models with 100% hydrogenated diamond surfaces to study electronic properties, which is far from the experimentally observed hydrogen coverage. In this work, we have carried out a detailed study using fully atomistic reactive molecular dynamics (MD) simulations on low indices diamond surfaces i.e. (001), (013), (110), (113) and (111) to evaluate the quality and hydrogenation thresholds on different diamond surfaces and their possible effects on electronic properties. Our simulation results indicate that the 100% surface hydrogenation in these surfaces is hard to achieve because of the steric repulsion between the terminated hydrogen atoms. Among all the considered surfaces, the (001), (110), and (113) surfaces incorporate a larger number of hydrogen atoms and passivate the surface dangling bonds. Our results on hydrogen stability also suggest that these surfaces with optimum hydrogen coverage are robust under extreme conditions and could provide homogeneous p-type surface conductivity in the diamond surfaces, a key requirement for high-field, high-frequency device applications.
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Recently, a new class of carbon allotrope called protomene was proposed. This new structure is composed of sp2 and sp3 carbon-bonds. Topologically, protomene can be considered as an sp3 carbon structure (~80% of this bond type) doped by sp2 carbons. First-principles simulations have shown that protomene presents an electronic bandgap of ~3.4 eV. However, up to now, its mechanical properties have not been investigated. In this work, we have investigated protomene mechanical behavior under tensile strain through fully atomistic reactive molecular dynamics simulations using the ReaxFF force field, as available in the LAMMPS code. At room temperature, our results show that the protomene is very stable and the obtained ultimate strength and ultimate stress indicates an anisotropic behavior. The highest ultimate strength was obtained for the x-direction, with a value of ~110 GPa. As for the ultimate strain, the highest one was for the z-direction (~25% of strain) before protomene mechanical fracture.
Two-dimensional (2D) molybdenum disulfide (MoS2) has attracted significant attention because of its outstanding properties, suitable for application in several critical technologies like, solar cells, photocatalysis, lithium-ion batteries, nanoelectronics, and electrocatalysis. Similar to graphene and other 2D materials, the physical and chemical properties of MoS2 can be tuned by the chemical functionalization and defects. In this investigation, our objective is to explore the mechanical properties of single-layer MoS2 functionalized by the hydrogen atoms. We moreover analyze the effects of different types of defects on the mechanical response of MoS2 at the room temperature. To investigate these systems, we conducted reactive molecular dynamics simulations using the ReaxFF forcefield. We demonstrate that an increase in the hydrogen adatoms or defects contents significantly affects the critical mechanical characteristics of MoS2, elastic modulus, tensile strength, stretchability and failure behavior. Our reactive molecular dynamics results provide useful information concerning the mechanical response of hydrogenated and defective MoS2 and the design of nanodevices.
Halide perovskites make efficient solar cells due to their exceptional optoelectronic properties, but suffer from several stability issues. The characterization of the degradation processes is challenging because of the limitations in the spatio-temporal resolution in experiments and the absence of efficient computational methods to study the reactive processes. Here, we present the first effort in developing reactive force fields for large scale molecular dynamics simulations of the phase instability and the defect-induced degradation reactions in inorganic CsPbI$_{3}$. We find that the phase transitions are driven by a combination of the anharmonicity of the perovskite lattice with the thermal entropy. At relatively low temperatures, the Cs cations tend to move away from the preferential positions with good contacts with the surrounding metal halide framework, potentially causing its conversion to a non-perovskite phase. Our simulations of defective structures reveal that, although both iodine vacancies and interstitials are very mobile in the perovskite lattice, the vacancies have a detrimental effect on the stability, initiating the decomposition reactions of perovskites to PbI$_{2}$. Our work puts ReaxFF forward as an effective computational framework to study reactive processes in halide perovskites.
We study the magnetic interactions in atomic layers of Fe and 5d transition-metals such as Os, Ir, and Pt on the (001) surface of Rh using first-principles calculations based on density functional theory. For both stackings of the 5d-Fe bilayer on Rh(001) we observe a transition from an antiferromagnetic to a ferromagnetic nearest-neighbor exchange interaction upon 5d band filling. In the sandwich structure 5d/Fe/Rh(001) the nearest neighbor exchange is significantly reduced. For FeIr bilayers on Rh(001) we consider spin spiral states in order to determine exchange constants beyond nearest neighbors. By including spin-orbit coupling we obtain the Dzyaloshinskii-Moriya interaction (DMI). The magnetic interactions in Fe/Ir/Rh(001) are similar to those of Fe/Ir(001) for which an atomic scale spin lattice has been predicted. However, small deviations between both systems remain due to the different lattice constants and the Rh vs. Ir surface layers. This leads to slightly different exchange constants and DMI and the easy magnetization direction switches from out-of-plane for Fe/Ir(001) to in-plane for Fe/Ir/Rh(001). Therefore a fine tuning of magnetic interactions is possible by using single 5d transition-metal layers which may allow to tailor antiferromagnetic skyrmions in this type of ultrathin films. In the sandwich structure Ir/Fe/Rh(001) we find a strong exchange frustration due to strong hybridization of the Fe layer with both Ir and Rh which drastically reduces the nearest-neighbor exchange. The energy contribution from the DMI becomes extremely large and DMI beyond nearest neighbors cannot be neglected. We attribute the large DMI to the low coordination of the Ir layer at the surface. We demonstrate that higher- order exchange interactions are significant in both systems which may be crucial for the magnetic ground state.
We systematically calculate the structure, formation enthalpy, formation free energy, elastic constants and electronic structure of Ti$_{0.98}$X$_{0.02}$ system by density functional theory (DFT) simulations to explore the effect of transition metal X (X=Ag, Cd, Co, Cr, Cu, Fe, Mn, Mo, Nb, Ni, Pd, Rh, Ru, Tc, and Zn) on the stability mechanism of $beta$-titanium. Based on our calculations, the results of formation enthalpy and free energy show that adding trace X is beneficial to the thermodynamic stability of $beta$-titanium. This behavior is well explained by the density of state (DOS). However, the tetragonal shear moduli of Ti$_{0.98}$X$_{0.02}$ systems are negative, indicating that $beta$-titanium doping with a low concentration of X is still elastically unstable at 0 K. Therefore, we theoretically explain that $beta$-titanium doping with trace transition metal X is unstable in the ground state.
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