Atomic-scale analysis of the physical strength and phonon transport mechanisms of monolayer β-bismuthene

Bismuthene has opened up a new avenue in the field of nanotechnology because of its spectacular electronic and thermoelectric features. The strong spin–orbit-coupling enables its operation as the largest nontrivial bandgap topological insulator and quantum spin hall material at room temperature, which is unlikely for any other 2D material. It is also known to be the most promising thermoelectric material due to its remarkable thermoelectric properties, including a substantially high power factor. However, an in-depth understanding of the mechanical and thermal transport properties of bismuthene is crucial for its practical implementation and efficient operation. Employing the Stillinger–Weber potential, we utilized molecular dynamics simulations to inspect the mechanical strength and thermal conductivity of the monolayer β-bismuthene for the first time. We analyzed the effect of temperature on the tensile mechanical properties along the armchair and zigzag directions of bismuthene nanosheets and found that increasing temperature causes a significant deterioration in these properties. The material shows superior fracture resistance with zigzag loading, whereas the armchair direction exhibits an improved elasticity. Next, we showed that increasing vacancy concentration and crack length notably reduce the fracture stress and strain of β-bismuthene. Under all these conditions, β-bismuthene showed a strong chirality effect under tensile loading. We also explored the fracture phenomena of a pre-cracked β-bismuthene, which reveal that the armchair-directed crack possesses a higher fracture resistance than the zigzag-directed crack. Interestingly, branching phenomena occurred during crack propagation for the armchair crack; meanwhile, the crack propagates perpendicular to loading for the zigzag crack. Afterward, we investigated the effect of loading rate on the fracture properties of bismuthene along the armchair and zigzag directions. Finally, we calculated the thermal conductivity of bismuthene under the influence of temperature and vacancy and recorded a substantial decrement in thermal conductivity with increasing temperature and vacancy. The obtained results are comprehensively discussed in the light of phonon density of states, phonon dispersion spectrum, and phonon group velocities. It is also disclosed that the thermal conductivity of β-bismuthene is considerably lower than that of other analogous honeycomb structures. This study can add a new dimension to the successful realization of bismuthene in future (opto)electronic, spintronic, and thermoelectric devices.