Advances in the optimization of silicon-based thermoelectrics: a theory perspective

Thermoelectric devices convert temperature gradients into electrical power and vice versa, thus enabling energy scavenging from waste heat, sensing, and cooling. Yet, many of these attractive applications are hindered by the limited efficiency of thermoelectric materials, especially in the low-temperature regime. This review provides a summary of the recent advances in the design of new efficient silicon-based thermoelectric materials through nanostructuring, alloying, and chemical optimization, emphasizing the contribution from theory and atomistic modeling.