High-throughput computational screening of 2D materials for transverse thermoelectrics

Thermoelectric power generation has attracted interest due to converting the thermal losses in various technology and solving environmental issues. High-performance thermoelectric power generation might be achieved by designing thermoelectric devices compatible with any heat source[1]. Transverse thermoelectricity in 2D materials can be used to fulfilling a high degree of design freedom due to their unique and controllable thermal and electronic transport properties[2]. Some databases provide the electronic properties of 2D materials [3,4] and thermoelectric materials[5]. However, there are no databases about the transverse thermoelectric properties such as anomalous Hall conductivity and anomalous Nernst conductivity and their relation with 2D magnetic materials. In this study, we have investigated the transverse thermoelectric effect in 2D magnetic materials by using automated high throughput density functional theory calculations and the semiclassical Boltzmann transport theory[6]. We treat the conductivity tensors using the Berry connection defined on a discretized Brillouin zone to accelerate the calculation of transverse thermoelectric properties[7,8]. With this high-throughput screening, we found that there are 2D crystals that have not been previously classified as favorable transverse thermoelectric materials. We predict that 2D Chern insulator materials are promising transverse thermoelectric materials due to their Seebeck-driven effect. We also predict that 2D materials possessing van Hove singularity could boost the thermoelectric coefficients[9].

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