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Electronic structure and thermoelectric properties of marcasite (m) andsynthetic pyrite (p) phases of FeX$_2$ (X=Se,Te) have been investigated usingfirst principles density functional theory and Boltzmann transport equation.The plane wave pseudopotential approximation was used to study the structuralproperties and full-potential linear augmented plane wave method was used toobtain the electronic structure and thermoelectric properties (thermopower andpower factor scaled by relaxation time). From total energy calculations we findthat m-FeSe$_2$ and m-FeTe$_2$ are stable at ambient conditions and nostructural transition from marcasite to pyrite is seen under the application ofhydrostatic pressure. The calculated ground state structural properties agreequite well with available experiments. From the calculated thermoelectricproperties, we find that both m and p forms are good candidates forthermoelectric applications. However, hole doped m-FeSe$_2$ appears to be thebest among all the four systems.

Thermoelectric properties of marcasite and pyrite FeX$_2$(X=Se,Te): A first principle study