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• W2894272130 abstract "Extraordinary progress has been achieved in polymer-based thermoelectric materials in recent years. New emerging π-conjugated transition-metal coordination polymers are one of the best n-type polymer-based thermoelectric materials. However, the microscopic descriptions on geometric structures, orbital characteristics, and most importantly, thermoelectric properties remain elusive, which has seriously hampered the experimentalists to draw a straightforward design strategy for new n-type polymer-based thermoelectric materials. Herein, we assess the n-type thermoelectric properties of 20 π-conjugated d8 metal center coordination polymers and rationalize their thermoelectric properties in terms of molecular geometry, orbital nature, and electron–phonon coupling based on first-principles calculations. An explicit screening rule for high-performance n-type π-conjugated transition-metal coordination polymeric thermoelectric materials was found, i.e., smaller metal center d orbital component ratio in the conduction band minimum, weaker electron–phonon coupling, higher intrinsic mobility, and thereby higher thermoelectric power factor can be achieved. Guided by this rule, poly(Pd-C2S4) and poly(Ni-C2Se4) show very high power factors. We built a map of high-performance π-conjugated transition-metal coordination polymers for n-type thermoelectric applications, which will help to accelerate the screening and design of innovative n-type thermoelectric polymers." @default.
• W2894272130 created "2018-10-05" @default.
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• W2894272130 date "2018-09-25" @default.
• W2894272130 modified "2023-10-15" @default.
• W2894272130 title "Orbital-Engineering-Based Screening of π-Conjugated d⁸Transition-Metal Coordination Polymers for High-Performance n-Type Thermoelectric Applications" @default.
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• W2894272130 doi "https://doi.org/10.1021/acsami.8b13877" @default.
• W2894272130 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/30251818" @default.
• W2894272130 hasPublicationYear "2018" @default.
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