Ab Initio-Based Bond Order Potential to Investigate Low Thermal Conductivity of Stanene Nanostructures
MJ Cherukara and B Narayanan and A Kinaci and K Sasikumar and SK Gray and MKY Chan and SKRS Sankaranarayanan, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 7, 3752-3759 (2016).
We introduce a bond order potential (BOP) for stanene based on an ab initio derived training data set. The potential is optimized to accurately describe the energetics, as well as thermal and mechanical properties of a free-standing sheet, and used to study diverse nanostructures of stanene, including tubes and ribbons. As a representative case study, using the potential, we perform molecular dynamics simulations to study stanene's structure and temperature- dependent thermal conductivity. We find that the structure of stanene is highly rippled, far in excess of other 2-D materials (e.g., graphene), owing to its low in-plane stiffness (stanene: similar to 25 N/m; graphene: similar to 480 N/m). The extent of stanene's rippling also shows stronger temperature dependence compared to that in graphene. Furthermore, we find that stanene based nanostructures have significantly lower thermal conductivity compared to graphene based structures owing to their softness (i.e., low phonon group velocities) and high anharmonic response. Our newly developed BOP will facilitate dimensional heterostructures for thermoelectric and thermal management applications. the exploration of stanene based low
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