Promising high-temperature thermoelectric response of bismuth oxybromide
| Autor: | J. Andreas Larsson, Deobrat Singh, Muhammad Sajjad, Rajeev Ahuja |
|---|---|
| Rok vydání: | 2020 |
| Předmět: |
Materials science
General Physics and Astronomy chemistry.chemical_element 02 engineering and technology Electrical and thermal transports 01 natural sciences Bismuth Thermal transport 0103 physical sciences Thermoelectric effect Dynamical and thermal stability Figure of merit Electronic properties 010302 applied physics business.industry Bismuth oxybromide Condensed Matter Physics 021001 nanoscience & nanotechnology lcsh:QC1-999 chemistry Optoelectronics 0210 nano-technology business Den kondenserade materiens fysik lcsh:Physics |
| Zdroj: | Results in Physics, Vol 19, Iss, Pp 103584-(2020) |
| ISSN: | 2211-3797 |
| DOI: | 10.1016/j.rinp.2020.103584 |
| Popis: | Recently, the bismuth oxybromide quintuple-layer (QL) was experimentally realized. In the present study, we extensively examine the stability, electronic and thermal transport of bulk bismuth oxybromide (BiOBr) and QL based on first-principles calculations and the semiclassical Boltzmann transport theory. We have found that the bulk and QL BiOBr systems are dynamically and thermally stable with an indirect band gap of 2.86 and 3.08 eV, respectively. The emergence of comparatively flat bands at the top valence band favours the pronounced p-type Seebeck coefficient. Our calculated results demonstrate a high Seebeck coefficient of 1569.82 mu V/K and 1580 kilf/K for bulk and QL BiOBr materials at high temperatures. At higher temperature, the lattice thermal conductivity values of bulk are 1.32/0.23 for in-plane/out-of-plane, respectively and 1.85 W/mK in QL BiOBr, which are relatively low compared to other layered materials, e.g., MX2 (M = Mo, W, Pt, Zr, and X = S, Se, Te). The figure of merit (ZT) turns out to be as high as 3.52 for bulk BiOBr and 1.5 for QL BiOBr at higher temperatures, suggest them as good candidates for thermoelectric applications. |
| Databáze: | OpenAIRE |
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