Abstract
Nanostructures exhibit unusual properties due to the dominance of quantum mechanical effects. In addition, the geometry of a nanostructure can have a strong influence on its physical properties. Using the tight-binding and force-constant approaches with the help of the non-equilibrium Green’s function method, the transport and thermoelectric properties of cross-shaped (X-shaped) composite heterostructures are studied in two cases: Mixed graphene and h-BN (HETX-CBN) and all graphene (HETX-C) cross-shaped structures. Our numerical results show that an X-shaped structure helps to manipulate its electronic and phononic properties. The transport energy gap can be tuned in the range of ~ 0.8 eV by changing one arm width. Due to the drastic decrease in the electronic conductance of HETX-CBN and the dominance of the phononic thermal conductance, the ZT performance is degraded despite the high Seebeck coefficient value (in the order of meV). However, HETX-C has better ZT performance due to better electronic conductance and lower phononic/electronic thermal ratio, it can enhance the ZT ~ 2.5 times compared to that of zigzag graphene nanoribbon. The thermoelectric properties of the system can be tuned by controlling the size of the arms of the device and the type of its atoms.
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