High‐Performance Organic Thermoelectric Materials: Theoretical Insights and Computational Design

Abstract Eco‐friendly and high‐performance thermoelectric materials that interconvert heat and electricity based on the Seebeck effect and Peltier effect are urgently needed due to their enormous potential in solid‐state power generation and refrigeration. Recently, revolutionary advances driven by experiments are made in developing innovative organic thermoelectric materials. Meantime, with the help of state‐of‐the‐art first‐principles calculations, theoretical understanding and rational design of organic thermoelectric materials are emerging. This review presents the authors' current progress achieved in design strategies for high‐performance organic thermoelectric materials at the level of atomistic simulation. The in‐depth understanding gained in these explorations will help to build the fundamental structure–property relationship, and in turn promote the development of next‐generation high‐performance organic thermoelectric materials.