Structural Analysis, Phase Stability, Electronic Band Structures, and Electric Transport Types of (Bi2)m(Bi2Te3)n by Density Functional Theory Calculations
| Autor: | Sungjin Park, Byungki Ryu, Su-Dong Park |
|---|---|
| Jazyk: | angličtina |
| Rok vydání: | 2021 |
| Předmět: |
energy harvesting
phase stability Technology Materials science QH301-705.5 QC1-999 automobile (Bi2)m(Bi2Te3)n homologous series mixing energy electronic band structures electric transport types density functional theory calculations Homologous series chemistry.chemical_compound Phase (matter) Metastability Waste heat General Materials Science Biology (General) QD1-999 Instrumentation Fluid Flow and Transfer Processes Condensed matter physics Physics Process Chemistry and Technology General Engineering Engineering (General). Civil engineering (General) Thermoelectric materials Computer Science Applications Chemistry Thermoelectric generator chemistry Density functional theory TA1-2040 Energy harvesting |
| Zdroj: | Applied Sciences; Volume 11; Issue 23; Pages: 11341 Applied Sciences, Vol 11, Iss 11341, p 11341 (2021) |
| ISSN: | 2076-3417 |
| DOI: | 10.3390/app112311341 |
| Popis: | Thermoelectric power generation is a promising candidate for automobile energy harvesting technologies because it is eco-friendly and durable owing to direct power conversion from automobile waste heat. Because Bi−Te systems are well-known thermoelectric materials, research on (Bi2)m(Bi2Te3)n homologous series can aid the development of efficient thermoelectric materials. However, to the best of our knowledge, (Bi2)m(Bi2Te3)n has been studied through experimental synthesis and measurements only. Therefore, we performed density functional theory calculations of nine members of (Bi2)m(Bi2Te3)n to investigate their structure, phase stability, and electronic band structures. From our calculations, although the total energies of all nine phases are slightly higher than their convex hulls, they can be metastable owing to their very small energy differences. The electric transport types of (Bi2)m(Bi2Te3)n do not change regardless of the exchange–correlation functionals, which cause tiny changes in the atomic structures, phase stabilities, and band structures. Additionally, only two phases (Bi8Te9, BiTe) became semimetallic or semiconducting depending on whether spin–orbit interactions were included in our calculations, and the electric transport types of the other phases were unchanged. As a result, it is expected that Bi2Te3, Bi8Te9, and BiTe are candidates for thermoelectric materials for automobile energy harvesting technologies because they are semiconducting. |
| Databáze: | OpenAIRE |
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