DFT simulations predict low exfoliation energies (0.24 to 0.28 J/m2) and moderate tensile strengths (5.6 to 10.2 GPa) for Nb3X8 (X=Cl, Br, I) monolayers.
Tunable electronic and magnetic properties of thin Nb$_3$I$_8$ nanofilms: interplay between strain and thickness
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abstract
The study of novel 2D platforms implementing magnetism in tunable van der Waals (vdW) homo- and hetero-structures paves the way to innovative spintronics and magnetic devices. In this study, we unravel the intriguing properties of few-layer Nb$_3$I$_8$ vdW nanofilms from first principles, showing how and to what extent specific magnetic orderings can be tuned using several degrees of freedom, such as film thickness, stacking geometry, and strain or even a combination of them. All these aspects are explored here, giving a comprehensive view of this novel and promising magnetic material.
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A first-principles study on the physical properties of two-dimensional Nb3Cl8, Nb3Br8 and Nb3I8
DFT simulations predict low exfoliation energies (0.24 to 0.28 J/m2) and moderate tensile strengths (5.6 to 10.2 GPa) for Nb3X8 (X=Cl, Br, I) monolayers.