DFT analysis investigation on structural, electronic, and mechanical properties of 1T-phase VS2 nanosheet

In contrast to most transition metal dichalcogenides (TMDs), which are usually semiconducting, the 1T phase of vanadium disulfide (VS2) exhibits conductive characteristics, which provide efficient electrical conductivity for rapid electron transit. Its outstanding physical and chemical properties make it a promising nanodevice candidate. This work addresses the limited research on the mechanical characteristics of 1T-VS2 (space group P-3m1) and facilitates the analysis of many aspects from an atomic perspective. In this work, alongside exploring the mechanical (e.g., uniaxial strains, in-plane stiffness, and Poisson's ratio) properties, a thorough investigation into the structural (e.g., formation energy and optimum lattice parameters) and electronic (e.g., band electronic structure, TDOS, and partial density of states) properties was carried out through the use of density functional theory (DFT) simulations. Our findings indicate that the 1T-VS2 nanosheet exhibits a positive Poisson's ratio, quantified at 0.12. The measured elastic constants, namely C11 and C12, are 96 N/m and 93 N/m, respectively, and the estimated in-plane stiffness is 94 N/m. The nanosheet shows remarkable mechanical flexibility, demonstrating a fracture threshold that exceeds 30% in the zigzag and armchair directions. These results highlight the unique mechanical behaviors of VS2 and its potential for novel applications. Additionally, we found that the 1T-VS2 is thermodynamically stable, with a formation energy of-4.9 eV, and metallic and magnetic, with a magnetic moment of 1.81 Bohr magneton per cell. This combination of features makes VS2 an attractive candidate for various applications, emphasizing its importance in advanced material development.

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