Theoretical investigation of thermoelectric and elastic properties of intermetallic compounds ScTM (TM = Cu, Ag, Au and Pd)

摘要

In this paper, we explore the structural, electronic, thermoelectric and elastic properties of intermetallic compounds ScTM (TM = Cu, Ag, Au and Pd) using density functional theory. The produced results show high values of Seebeck coefficients and electrical conductivity for these materials. High power factor for these materials at room-temperature shows that these materials may be beneficial for low-temperature thermoelectric devices and alternative energy sources. Furthermore, elastic properties of these compounds are also calculated, which are used to evaluate their mechanical properties. The Cauchys pressure and B/G ratio figure out that these compounds are ductile in nature. The calculated results also predict that these compounds are stable against deforming force.