Abstract
The electronic structure and thermoelectric transport properties of elemental selenium which has a chiral chain structure are investigated using first principle calculations and Boltzmann transport theory. Results show that selenium can achieve high zT value along the chain under p-type doping. Biaxial deformation is found to be capable of influencing the band structure and the effective mass and further manipulating the thermoelectric transport properties. The −2% biaxial compressive strain can realize the heavy and light band converged to improve both the Seebeck coefficient and the electrical conductivity. These results pave the way towards opportunities for developing inter-chain van der Waals bonded chiral-based polychalcogenide thermoelectric materials.
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