Lattice dynamics, elastic, magnetic, thermodynamic and thermoelectric properties of the two-dimensional semiconductors MPSe3 (M = Cd, Fe and NI): a first-principles study
Abstract:Adopting Density Functional Theory (DFT) with Hubbard U correction implemented in Quantum Espresso, we have performed a comprehensive first-principles study of MPSe3 (M = Cd. Fe and Ni) monolayers. The computed electronic properties revealed the semi-conductive nature of the monolayers with small indirect bandgaps. A free-standing single layer of MPSe3 can be exfoliated from the parent compound by virtue of its structural stability and high in-plane stiffness. Hence, the elastic and dynamical properties were c… Show more
“…, C 11 C 22 − C 12 2 > 0 and C 66 > 0. Also, the calculated elastic constants are in good agreement with the previously reported 47 values as can be seen in Table S4 (ESI†). The angular dependence of Young's Modulus and Poisson Ratio is examined by the orientation-dependent values, and the perfect circular plots affirm the isotropic nature of the systems, as shown in Fig.…”
The non-oxide 2D materials have garnered considerable interest due to their potential utilization as photocatalysts, which offer a superior substitute to metal-oxide-based photocatalysts. This study investigates the impact of the...
“…, C 11 C 22 − C 12 2 > 0 and C 66 > 0. Also, the calculated elastic constants are in good agreement with the previously reported 47 values as can be seen in Table S4 (ESI†). The angular dependence of Young's Modulus and Poisson Ratio is examined by the orientation-dependent values, and the perfect circular plots affirm the isotropic nature of the systems, as shown in Fig.…”
The non-oxide 2D materials have garnered considerable interest due to their potential utilization as photocatalysts, which offer a superior substitute to metal-oxide-based photocatalysts. This study investigates the impact of the...
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