Academic Journal
Temperature dependence of structural, dynamical, and electronic properties of amorphous Bi2Te3: an ab initio study
| العنوان: | Temperature dependence of structural, dynamical, and electronic properties of amorphous Bi2Te3: an ab initio study |
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| المؤلفون: | Y R Guo, Chong Qiao, J J Wang, H Shen, S Y Wang, Y X Zheng, R J Zhang, L Y Chen, Wan-Sheng Su, C Z Wang, K M Ho |
| المصدر: | New Journal of Physics, Vol 21, Iss 9, p 093062 (2019) |
| بيانات النشر: | IOP Publishing |
| سنة النشر: | 2019 |
| المجموعة: | Directory of Open Access Journals: DOAJ Articles |
| مصطلحات موضوعية: | ab initio molecular dynamics, liquid materials, local structure, dynamical properties, Science, Physics, QC1-999 |
| الوصف: | Bismuth telluride (Bi _2 Te _3 ) has garnered significant interest in thermoelectric applications and three-dimensional topological insulators due to its unique electronic, transport, and thermal properties. Bi _2 Te _3 and Sb _2 Te _3 chalcogenide compounds have the same crystal structure. While Sb _2 Te _3 has been shown to be a prototypical phase change memory (PCM) compound along the pseudobinary tie-line of Ge-Sb-Te alloys, whether Bi _2 Te _3 can also exhibit PCM functionality is still not well established. In this work, a systematic study on the structural, dynamical, and electronic properties of amorphous Bi _2 Te _3 during the quenching process has been performed by using ab initio molecular dynamics simulations. Pair correlation function, coordination number, bond-angle distribution functions, and a novel atomistic cluster alignment method are used to explore the structural characteristics of Bi _2 Te _3 as a function of temperature. Our study shows that there are many distorted octahedral clusters in amorphous Bi _2 Te _3 . In comparison with the local structures in Sb _2 Te _3 , we found that the degree of distortion of the octahedrons in the Bi _2 Te _3 system is smaller than that in Sb _2 Te _3 system. Moreover, the changes in the dynamical properties of Bi _2 Te _3 from liquid to glassy state are also explored. The approximate range of liquid-to-glass transition temperature is determined to be between 673 and 723 K. The electronic properties of Bi _2 Te _3 and Sb _2 Te _3 are also analysed by density-of-states and Bader charge calculations, both of them in glass state are semiconductors. Our studies provide useful insights into the local structure and dynamical properties of Bi _2 Te _3 at the atomistic level during the fast cooling process, and suggest that the compound can be a candidate for PCM materials. |
| نوع الوثيقة: | article in journal/newspaper |
| اللغة: | English |
| تدمد: | 1367-2630 |
| Relation: | https://doi.org/10.1088/1367-2630/ab4535; https://doaj.org/toc/1367-2630; https://doaj.org/article/1ceb467acf52463abfa6588557620e9f |
| DOI: | 10.1088/1367-2630/ab4535 |
| الاتاحة: | https://doi.org/10.1088/1367-2630/ab4535 https://doaj.org/article/1ceb467acf52463abfa6588557620e9f |
| رقم الانضمام: | edsbas.BB49C422 |
| قاعدة البيانات: | BASE |
Full Text Finder | تدمد: | 13672630 |
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| DOI: | 10.1088/1367-2630/ab4535 |