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| DC 欄位 | 值 | 語言 |
|---|---|---|
| dc.contributor.advisor | 周美吟(Mei-Yin Chou) | |
| dc.contributor.author | Chiao-Yu Chang | en |
| dc.contributor.author | 張喬寓 | zh_TW |
| dc.date.accessioned | 2022-11-24T03:10:36Z | - |
| dc.date.available | 2022-04-30 | |
| dc.date.available | 2022-11-24T03:10:36Z | - |
| dc.date.copyright | 2021-11-02 | |
| dc.date.issued | 2021 | |
| dc.date.submitted | 2021-10-27 | |
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| dc.identifier.uri | http://tdr.lib.ntu.edu.tw/jspui/handle/123456789/80607 | - |
| dc.description.abstract | 日常生活中，大量的能量以廢熱的形式不斷地被排放到大氣中，造成能源的浪費也嚴重影響地球環境，而熱電效應的應用是有望能解決廢熱問題的方式之一，且不會排放二氧化碳，能夠達成節能減碳的目的，其中鍺碲化合物（GeTe compound），經由多篇文獻證實具有良好的熱電優值（zT），其在立方相的高對稱性，以及菱形晶相中的能帶對齊（band convergence）及拉什巴效應（Rashba effect）等，使其成為非常有趣且有前景的材料。 本研究透過第一原理計算，以理論的方式，研究並探討鎢摻雜之碲化鍺。我們首先討論鎢摻雜的生成能，結果顯示其具有非常高的生成能，表示鎢較難在碲化鍺晶體中生成缺陷，但鍺空缺（Ge vacancies）的存在能夠大幅地降低鎢缺陷生成能，且鎢缺陷的存在亦能造成鍺空缺產生以及促進另一個鎢缺陷的生成。接著我們發現鎢的摻雜能夠與鍺及碲形成鍵結，並在原本碲化鍺的能隙中引入大量的能態，進一步的探討發現這些能態的電子密度分布集中在鎢原子附近，為相當局域化（localized）的能態。 | zh_TW |
| dc.description.provenance | Made available in DSpace on 2022-11-24T03:10:36Z (GMT). No. of bitstreams: 1 U0001-2210202116055100.pdf: 4112502 bytes, checksum: d807e98307e532b3038cfb8b11819386 (MD5) Previous issue date: 2021 | en |
| dc.description.tableofcontents | 致謝 i 摘要 ii Abstract iii Contents iv List of Figures vi List of Tables ix Chapter 1 Introduction 1 1.1 Thermoelectric materials 1 1.2 Germanium telluride 3 Chapter 2 Computational Details 6 Chapter 3 Electronic Structure of GeTe 8 3.1 Crystal structure 8 3.2 Electronic band structure investigations 9 Chapter 4 Properties of W-Doped GeTe 12 4.1 Energetics analysis 12 4.1.1 Formation energies of Wi and Ws 12 4.1.2 Formation energies considering Ge vacancies 13 4.1.3 Second W in the presence of Ge vacancies 16 4.1.4 Formation energies of Ge vacancies 18 4.2 Structural relaxation 19 4.3 Electronic structure 20 4.3.1 Density of states of W-doped GeTe 21 4.3.2 Band structures of W-doped GeTe 25 4.3.3 Spin-polarization analysis 28 4.3.4 The role of vacancy 29 4.4 Charge density analyses 32 4.4.1 Charge density difference 32 4.4.2 Band-gap states 33 4.5 Conclusion 35 Appendix 37 A.1 First Brillouin zone of c- and r-GeTe 37 A.2 The non-spin-polarized band structure of c- and r-GeTe 38 A.3 The spin-polarized band structure of c- and r-GeTe 39 A.4 The spin-polarized DOS of c- and r-GeTe 40 References 41 | |
| dc.language.iso | en | |
| dc.subject | 密度泛函理論 | zh_TW |
| dc.subject | 第一原理 | zh_TW |
| dc.subject | 熱電材料 | zh_TW |
| dc.subject | 鎢摻雜 | zh_TW |
| dc.subject | 鍺化碲 | zh_TW |
| dc.subject | 能帶結構 | zh_TW |
| dc.subject | tungsten doping | en |
| dc.subject | density-functional theory | en |
| dc.subject | band structure | en |
| dc.subject | first-principles | en |
| dc.subject | thermoelectric material | en |
| dc.subject | germanium telluride | en |
| dc.title | 鎢摻雜之碲化鍺第一原理研究 | zh_TW |
| dc.title | First-Principles Studies of W-Doped GeTe | en |
| dc.date.schoolyear | 109-2 | |
| dc.description.degree | 碩士 | |
| dc.contributor.oralexamcommittee | 魏金明(Hsin-Tsai Liu),林麗瓊(Chih-Yang Tseng) | |
| dc.subject.keyword | 第一原理,熱電材料,鎢摻雜,鍺化碲,能帶結構,密度泛函理論, | zh_TW |
| dc.subject.keyword | first-principles,thermoelectric material,tungsten doping,germanium telluride,band structure,density-functional theory, | en |
| dc.relation.page | 45 | |
| dc.identifier.doi | 10.6342/NTU202104037 | |
| dc.rights.note | 同意授權(限校園內公開) | |
| dc.date.accepted | 2021-10-28 | |
| dc.contributor.author-college | 理學院 | zh_TW |
| dc.contributor.author-dept | 應用物理研究所 | zh_TW |
| 顯示於系所單位： | 應用物理研究所 | |
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