Comprehensive calculations and prominent thermoelectric properties of Li3P and Li3As.

Based on first-principles calculations, together with the Boltzmann transport equation and semiclassical analysis, we carried out a series of studies on the thermoelectric properties of Li 3 P and Li 3 As, such as the thermal conductivity κ which contains lattice thermal conductivity κ L and electronic thermal conductivity κ e , electron structure, Seebeck coefficient S and electrical conductivity σ , and obtained extremely large Seebeck coefficient S and extraordinary low lattice conductivity κ L which are 2.832 W m−1 K−1 and 2.795 W m−1 K−1 at a temperature of 300 K for Li 3 P and Li 3 As, respectively. Benefited from the intrinsic flat band structure near the Fermi level and the drastic anharmonic phonon scattering, we finally acquired ideal figure of merit ZT values, which are 1.17 and 1.13 for p -type doped Li 3 P and Li 3 As, respectively, the above results indicate that Li 3 P and Li 3 As are promising thermoelectric materials if properly used in the future. • Prominent thermoelectric properties is benefit from the intrinsic at band structure near the Fermi level. • This kind of materials has the drastic anharmonic phonon scattering. • The materials have extremely low lattice thermal conductivity. • The acoustic phonon modes and anharmonic interactions contribute most of the lattice thermal conductivity. [ABSTRACT FROM AUTHOR]