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標題: | 碲化鍺化合物添加雜質之第一原理研究 First-Principles Study of GeTe with Defects |
作者: | Tee Wei Shen 鄭偉勝 |
指導教授: | 周美吟(Mei-Yin Chou) |
關鍵字: | 第一原理,熱電材料,碲化鍺,剛性能帶結構,聲子,能帶展開,波茲曼傳輸理論, first-principles,thermoelectrics,GeTe,rigid band model,phonon,band unfolding,Boltzmann tranport theory, |
出版年 : | 2020 |
學位: | 碩士 |
摘要: | 能源議題是人類社會面對的一個重大課題,而現今的能源大部分取得自燃燒化石燃料,其中又有約 80% 的能量會以廢氣伴隨著廢熱的形式排到環境。熱電材料是一個能夠將熱能轉成電能的材料,有望收集那些原本不可回收的廢熱,所以被廣泛研究。
本論文利用第一原理研究碲化鍺 (GeTe) 這個熱電材料的晶格結構與電子結構。我們會著重於探討立方 (cubic) 碲化鍺,並以菱形 (rhombohedral) 碲化鍺為輔助,敘述碲化鍺的物理性質。我們會討論鍺空缺 (Ge vacancy),銻取代 (Sb Substitution),和鎢取代 (W Substitution) 對碲化鍺的影響。 The energy issue is a big topic in the human society. Most of our energy comes from fossil fuels. We burn those fossil fuels to support all kinds of human activities. However, around 80% of industrial waste heat is released as heated gas. Thermoelectric materials, believed to be the solution to energy issue, are solid-state energy converters converting waste heat into electrical power. We use first-principles calculations to investigate the crystal structure and band structure of GeTe, which is a thermoelectric material. The cubic phase of GeTe will be mainly focused, while the rhombohedral phase is presented as a reference. We consider the cases with Ge vacancies, Sb substitution, and W substitution located on the Ge-sublattice. Then we will provide a theoretical analysis on how they affect the GeTe properties. |
URI: | http://tdr.lib.ntu.edu.tw/jspui/handle/123456789/67416 |
DOI: | 10.6342/NTU202003546 |
全文授權: | 有償授權 |
顯示於系所單位: | 物理學系 |
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U0001-1608202000023300.pdf 目前未授權公開取用 | 20.83 MB | Adobe PDF |
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