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.

In this research, the effects of Van der Waals forces on the structural, elastic, electronic, and optical properties of bulk transition metals dichalcogenides (TMDs) were studied using a novel exchange-correlation functional, vdW-DF3. This new functional tries to correct the hidden Van der Waals problems which are not reported by the previous exchange functionals. Molybdenum dichalcogenide, MoX 2 (X = S, Se, Te) was chosen as a representative transition metal dichalcogenide to compare the performance of the newly designed functional with the other two popular exchange-correlation functional; PBE and rVV10. From the results so far obtained, the analysis of the structural properties generally revealed better performance by vdW-DF3 via the provision of information on lattice parameters very closer to the experimental value. For example, the lattice constant obtained by vdW-DF3 was 3.161 Å which is very close to 3.163 Å and 3.160 Å experimental and theoretical values respectively. Calculations of the electronic properties revealed good performance by vdW-DF3 functional. Furthermore, new electronic features were revealed for MoX2 (X = S, Se, Te). In terms of optical properties, PBE functional demonstrates lower absorption than vdW-DF3, as such it can be reported that vdW-DF3 improves photon absorption by TMDs. However, our results also revealed that vdW-DF3 performed well for MoS2 than for MoSe2 and MoTe2 because of the lower density observed for the S atom in MoS2.

The research investigates the stability, phase transition and structural parameters of zinc sulfide (Zinc blende, Rock salt and Wurtzite) using first-principle. The study employs generalized gradient approximation (GGA) within density functional theory (DFT) in which ultra-soft pseudopotential (Zn.pbe-van.UPFb and S.pbe-van_bm.UPFc ) were used for both zinc and sulfide respectively. Self-consistent calculation was made using cut-off energies of 26Ry (~350 eV) and 180 Ry (~2450eV) for the cut-off wave function within the convergence accuracy of ~1mRy with respect to total energy and 0.5kbar in case of pressure. The results obtained show that Wurtzite is more stable because it has lowest energy among the three structures, there is transition from zinc blende to rock salt and from Wurtzite to rock salt with transition pressures of 17.5GPa and 16.9GPa respectively and all the three polymorphs are semi-conductors due to their band gap.

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