High-efficient thermoelectric materials: The case of orthorhombic IV-VI compounds

摘要: Improving the thermoelectric efficiency is one of greatest challenges in materials science. The recent discovery excellent performance simple orthorhombic SnSe crystal offers new promise this prospect [Zhao et al. Nature 508, 373 (2014)]. By calculating properties IV-VI compounds GeS,GeSe,SnS, and based on first-principles combined with Boltzmann transport theory, we show that Seebeck coefficient, electrical conductivity, thermal conductivity are agreement experiment. Importantly, GeS, GeSe, SnS exhibit comparative compared to SnSe. Especially, coefficients even larger than under studied carrier concentration temperature region. We also use Cahill's model estimate lattice conductivities at room temperature. large coefficients, high power factors, low make these four promising candidates for high-efficient materials.