Strain-engineered thermophysical properties ranging from band-insulating to topological insulating phases in β-antimonene

The use of strain in semiconductors allows extensive modification of their properties. Due to their robust mechanical strength and flexibility, atomically thin 2D materials are very well suited for strain engineering to extract exotic electronic and thermophysical properties. We investigated the structural, electronic, thermal, and vibrational characteristics along with the phonon and carrier dynamics of β-Sb elemental monolayers for achieving the band-insulating phase at no strain and topological insulating phase at ∼15% biaxial strain. A reduction in stiffness was noticed due to the weakening of the π and σ bonds with strain, leading to anharmonicity in the system. This was further reflected by the drop in lattice thermal conductivity (κl) from 4.5 to 3.1 W m−1 K−1 at 15% strain, i.e., in the topological phase. The appearance of helical edge states at 15% strain and meeting the Z2 invariant criterion confirm the non-trivial topological state. The significant contribution of the out-of-plane A1g vibrational mode was noticed in the topological phase compared with the band-insulating phase. Further, the observed larger reduction in hole lifetime could be attributed to strong scattering near the valence band edge. Importantly, the dominance of the out-of-plane optical modes contributes significantly along the band edges to the topological phase, which is primarily due to the reduced buckling height under strain. Thus, this work emphasizes the microscopic origin of the onset of the topological phase in strained β-Sb monolayers and provides strain-engineered structure-property correlations for better insights.