Discarded gems: Thermoelectric performance of materials with band gap emerging at the hybrid-functional level
| Autor: | Kristian Berland, Rasmus Tranås, Ole Martin Løvvik |
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| Jazyk: | angličtina |
| Rok vydání: | 2021 |
| Předmět: |
Condensed Matter - Materials Science
Materials science Physics and Astronomy (miscellaneous) Band gap Doping Materials Science (cond-mat.mtrl-sci) FOS: Physical sciences Primitive cell Thermoelectric materials Engineering physics Hybrid functional Thermoelectric effect Density functional theory Condensed Matter::Strongly Correlated Electrons Ground state |
| Zdroj: | Applied Physics Letters |
| Popis: | A finite electronic band gap is a standard filter in high-throughput screening of materials using density functional theory (DFT). However, because of the systematic underestimation of band gaps in standard DFT approximations, a number of compounds may incorrectly be predicted metallic. In a more accurate treatment, such materials may instead appear as low band gap materials and could e.g. have good thermoelectric properties if suitable doping is feasible. To explore this possibility, we performed hybrid functional calculations on 1093 cubic materials listed in the MaterialsProjects database with four atoms in the primitive unit cell, spin-neutral ground state, and a formation energy within 0.3 eV of the convex hull. Out of these materials, we identified eight compounds for which a finite band gap emerges. Evaluating electronic and thermal transport properties of these compounds, we found the compositions MgSc2 Hg and Li2 CaSi to exhibit promising thermoelectric properties. These findings underline the potential of reassessing band gaps and band structures of compounds to indentify additional potential thermoelectric materials. Comment: 6 papes, 4 figures |
| Databáze: | OpenAIRE |
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