| 現在までの達成度 (区分) |
現在までの達成度 (区分)
2: おおむね順調に進展している
理由
My original plan for the first year is calculation of thermal conductivity for two dimensional material and calculation of phonon properties for the two dimensional material to understand the underlying physical mechanism. Now I not only constructed heterostructures by stacking different two dimensional material and calculate their thermal conductivities, but also performed Bayesian optimization to get the optimized heterostructure with desired property. Moreover, the phonon transmission of the optimized structure is also calculated, and the result shows that the phonon transmission of the optimized structure is suppressed throughout the full frequency range.
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| 今後の研究の推進方策 |
1. Since Bayesian optimization pursues biased sampling, it may suffer from possibility of being trapped in the local optimum. Therefore, we will implement replica-exchange monte carlo method, which searches a broader parameter space by fair sampling and is more likely to find the global minimum of Van der Waals (vdW) graphene-WS2 heterostructures at the expense of efficiency.
2. Atomistic Green's Function, which can generate individual phonon behavior information, has never been imposed on heterostructure. In our future study, the Atomistic Green's function will be performed to understand the underlying physical mechanism for the significantly suppressed thermal conductivity of the optimized heterostructure.
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