Family of Two-Dimensional Transition Metal Dichlorides: Fundamental Properties, Structural Defects, and Environmental Stability

Abstract

A large number of novel two-dimensional (2D) materials are constantly being discovered and deposited in databases. Consolidated implementation of machine learning algorithms and density functional theory (DFT)-based predictions have allowed the creation of several databases containing an unimaginable number of 2D samples. As the next step in this chain, the investigation leads to a comprehensive study of the functionality of the invented materials. In this work, a family of transition metal dichlorides have been screened out for systematic investigation of their structural stability, fundamental properties, structural defects, and environmental stability via DFT-based calculations. The work highlights the importance of using the potential of the invented materials and proposes a comprehensive characterization of a new family of 2D materials.

Computational characterization of novel nanostructured materials: A case study of NiCl$_2$

“…Using this value one obtains the Young's modulus equal to 97 GPa. This value is close to the value of 107 GPa obtained for NiCl 2 via DFT calculations in a recent study [35]. Note that the Young's modulus reported for graphene is about 10 times higher [63].…”

“…Through an illustrative case study of NiCl 2 we present a general methodology that can be utilized for the computational characterization of other novel materials, including the recently synthesized NiO 2 [29], NiS 2 [31] and NiSe 2 [32]. To the best of our knowledge, NiCl 2 has not been studied computationally except for a recent study [35], which investigated structural defects in NiCl 2 and similar materials and confirmed their stability in the environment by means of DFT calculations.…”

Prediction and Characterization of Two-Dimensional Zn2VN3

“…The existence of strong ionic bonds in 2D Zn 2 VN 3 suggests its high stability against formation of most point defects. 19 The calculated phonon dispersion spectra of 2D Zn 2 VN 3 along the high symmetry path of the Brillouin zone (Figure 1b) shows its kinetic stability, as the transverse, longitudinal and out-of-plane z-direction acoustic modes have real frequencies and display normal linear dispersion around the Γ point. Thermal stability of 2D Zn 2 VN 3 is confirmed via AIMD simulations showing that the structure remains stable after 5 ps at 300 K (Figure S1b and Movie 1).…”

“…All basins surround the respective cores, suggesting an ionic bond in 2D Zn 2 VN 3 . The existence of strong ionic bonds in 2D Zn 2 VN 3 suggests its high stability against formation of most point defects . The calculated phonon dispersion spectra of 2D Zn 2 VN 3 along the high symmetry path of the Brillouin zone (Figure b) shows its kinetic stability, as the transverse, longitudinal and out-of-plane z -direction acoustic modes have real frequencies and display normal linear dispersion around the Γ point.…”

Nickel nanoparticle-activated MoS2for efficient visible light photocatalytic hydrogen evolution

“…58 The exchange-correlation functional was treated as a Perdew-Burke-Ernzerhof (PBE) functional within a generalized gradient approximation (GGA), 59 which leads to an underestimation of the bandgap values compared with the experimental results. 60,61 The planewave cutoff energy was set to 300 eV. LDA+U formalism was used for the Ni, Ag, and Mo elements for electronic structure calculations.…”