Due to their outstanding properties for optoelectronic and versatile electronic applications, the atomically thin layers of transition-metal dichalcogenide (TMDC) materials have demonstrated a potential candidacy to succeed its analog silicon-based technology. Hence, the elucidation of the most important features of these materials is indispensable. In this study, we provide a theoretical elucidation of the structural, electronic, elastic, and optical characteristics of TMDCs. The study has been carried out by elucidating the material in its two particular forms, namely, bulk and two-dimensional (2D) layered (monolayer). The theoretical investigation was carried out within the framework of the density functional theory (DFT) method using first-principles calculations. The Perdew−Burke−Ernzerhof (PBE) variant of the generalized gradient approximation (GGA) scheme, as performed in the Quantum Espresso package, is used. Van der Waals density functional effects, involving the nonlocal correlation part from the rVV10 and vdW-DF2 methods, were treated to remedy the lack of the long-range vdW interaction. An illustration of the performance of both rVV10 and vdW-DF2 functionalities, with the popular PBE correlations, is elucidated. The Born stability criterion is employed to assess structural stability. The obtained results reveal an excellent stability of both systems. Furthermore, the theoretical results show that band-gap energy is in excellent agreement with experimental and theoretical data. Pugh's rule suggested that both the bulk and MoS 2 -2D layered systems are ductile materials. The refractive indices obtained herein are in good agreement with the available theoretical data. Moreover, the theoretical results obtained with the present approach demonstrate the ductility of both systems, namely, the bulk and the MoS 2 -2D layered. The results obtained herein hold promise for structural, elastic, and optical properties and pave the way for potential applications in electronic and optoelectronic devices.
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The accurate calculations of the cluster formation model (CFM) have been extended to determine the alpha cluster preformation probability for the three even–even superheavy isotopes (Hs, Ds and Cn) with atomic number [Formula: see text] and 112 and neutron numbers [Formula: see text] in the mass region from 252 to 300. According to the hypothesized CFM, the calculations of the formation energy and surface energy, which depended on differences of binding energies are crucial for determining the realistic values of the preformation probability. Our results showed reasonable agreement with the results of previous work for the heavy nuclei. In addition, realistic values of the preformation probability certified that CFM can successfully be used to calculate the alpha cluster preformation probability for other wide range of superheavy nuclei.
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