تقرير
Partial Order-Disorder Transition Driving Closure of Band Gap: Example of Thermoelectric Clathrates
| العنوان: | Partial Order-Disorder Transition Driving Closure of Band Gap: Example of Thermoelectric Clathrates |
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| المؤلفون: | Troppenz, Maria, Rigamonti, Santiago, Sofo, Jorge O., Draxl, Claudia |
| سنة النشر: | 2020 |
| المجموعة: | Condensed Matter |
| مصطلحات موضوعية: | Condensed Matter - Materials Science |
| الوصف: | On the quest for efficient thermoelectrics, semiconducting behavior is a targeted property. Yet, this is often difficult to achieve due to the complex interplay between electronic structure, temperature, and disorder. We find this to be the case for the thermoelectric clathrate Ba$_8$Al$_{16}$Si$_{30}$: Although this material exhibits a band gap in its groundstate, a temperature-driven partial order-disorder transition leads to its effective closing. This finding is enabled by a novel approach to calculate the temperature-dependent effective band structure of alloys. Our method fully accounts for the effects of short-range order and can be applied to complex alloys with many atoms in the primitive cell, without relying on effective medium approximations. Comment: 5 pages, 3 figures |
| نوع الوثيقة: | Working Paper |
| URL الوصول: | http://arxiv.org/abs/2009.11137 |
| رقم الأكسشن: | edsarx.2009.11137 |
| قاعدة البيانات: | arXiv |
| الوصف غير متاح. |