Thermoelectric properties of monoclinic NaSbSe₂

We explored the thermoelectric properties of NaSbSe₂ using first principles and transport calculations. Previously known to exist in its disordered rock-salt type structure which has too low band gap for thermoelectric applications, its stable nanocrystalline (layered) monoclinic form with suitable band gap was synthesized recently. Our calculation suggests a favorable combination of conductivity and thermopower. The iso-energy surface plots have certain degree of anisotropy reflected in the electrical conductivity arising from the layered structure. The electron fitness function t supports the other results indicating good thermoelectric properties, especially for the n-doped system.