Atomistic design of two-dimensional covalent organic frameworks with high thermoelectric performance
Tingxia Zhou, Xiaomei Wu, Tianqi Deng, Haoyuan Li, Zhibin Gao, Wen Shi
Abstract
Ab initio investigations reveal that the ratio of contributions of linker and knot parts to the valence bands is a strong predictor to assess the p-type thermoelectric power factor of two-dimensional COFs.
Topics & Concepts
Ab initioThermoelectric effectMaterials scienceCovalent bondValence (chemistry)Thermoelectric materialsLinkerValence bandSeebeck coefficientChemistryThermodynamicsComputer scienceOptoelectronicsPhysicsBand gapOrganic chemistryOperating systemCovalent Organic Framework ApplicationsMetal-Organic Frameworks: Synthesis and ApplicationsAdvanced Thermoelectric Materials and Devices