現今之主流熱電裝置皆由稀有金屬材料製成，但稀有金屬的高昂價格與來源短缺是為熱電材料發展阻礙的主因。因此本研究以地殼存量第二多的矽與製作成本低廉的有機高分子作為基底熱電研究材料，分別配以性質相似的矽鍺接合減少熱傳導率，磁性附加缺陷的矽奈米線以提高電性，加入推拉電子基的有機導電高分子，進行不同的截面積生長方向、尺寸大小、排列方式的改變，達到熱電優值的提升。本研究希望透過人工摻雜方式，藉由改變熱電材料載子濃度，觀察導電率、席貝克係數和熱傳導率變化，以期能求得不同熱電晶片材料熱電優值的最大值。
熱電材料的轉換效率可由熱電優值(thermoelectric figure of merit, ZT)來決定，而在ZT值中包含了電子傳導率(electrical conductivity)、席貝克係數（Seebeck coefficient）和熱傳導率（thermal conductivity），藉由計算這些參數，將可知道熱電轉換效率的優劣。本研究從第一原理開始，使用密度泛函理論（density functional theory, DFT）為主要理論，配以Kohn-Sham方程式、平面波基底(plane wave basis)、贗勢(pseudopotential)及廣義梯度近似（generalized gradient approximation, GGA）方法，模擬計算出能帶結構(band structure)、能量態密度（density of state, DOS），再以密度泛函微擾理論(density functional perturbation theory, DFPT)計算出聲子頻散圖(phonon dispersion relation)、聲子態密度(phonon density of state)。得到以上之數據後，將能量態密度帶入一維波茲曼傳輸方程式(Boltzmann transport equation)求得材料之電導率、席貝克係數與電子熱傳導率。聲子群速度則由聲子頻散圖中對頻率作微分求得，再帶入公式求得熱傳導率。研究結論為矽鍺超晶格能有效降低聲子速度使熱傳導率下降，而缺陷矽奈米線能夠藉由磁性的附加增加相同自旋量的電子躍遷至導帶的機率，提高其電子傳導率，最後附加推拉電子基的理想有機導電高分子奈米線能有機會提升熱電因子，大量提高其熱電優值至ZT 4。

摘要 I
目錄 III
表目錄 V
圖目錄 VI
符號表 VII
第一章 緒論 1
1.1前言 1
1.2熱電材料發展歷史 4
1.3量子結構效應提升熱電優值方法介紹 6
1.4矽與矽鍺奈米線熱電材料文獻回顧 8
1.5有機導電高分子簡介與文獻回顧 9
1.6研究動機與目標 10
第二章 固態物理計算理論與波茲曼傳輸方程式 12
2.1 第一原理量子力學發展歷程 12
2.2 密度泛函理論 13
2.2.1 Hohenberg-Kohn定理 13
2.2.2 Kohn-Sham定理 14
2.2.3交換相關泛函近似方法 16
2.2.4 贗勢與超軟贗勢 17
2.2.5 Bloch定理與平面波基底函數 19
2.2.6 自洽場計算求解基態能量 20
2.3晶格震動與聲子 22
2.3.1聲學震動 22
2.3.2光學震動 23
2.4線性微擾近似法 24
2.4.1電子密度與晶格動力 25
2.4.2聲子與聲子頻散圖 27
2.4.3聲子熱傳導係數 27
2.5 波茲曼傳輸方程式 28
第三章　系統模型建構與模擬方法 32
3.1 模擬計算流程 32
3.2 模型建立 35
3.2.1矽鍺超晶格奈米線 35
3.2.2缺陷磁性附加奈米線 37
3.2.3有機導電高分子 39
3.3 模擬參數設定 41
第四章 模擬計算結果與討論 45
4.1矽鍺超晶格結構最佳化 45
4.2矽與矽鍺超晶格奈米線熱電優值最佳化分析 46
4.3 磁性附加矽奈米線熱電優值最佳化分析 51
4.4 有機導電高分子熱電優值最佳化分析 62
第五章 結論與未來工作建議 69
5.1結論 69
5.2未來工作建議 70
參考文獻 71

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