應力工程和表面能對p型氧化錫（SnO）寬能隙相穩定化的影響

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李紹晨(Shao-Chen Lee) 查詢紙本館藏

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電機工程學系

論文名稱

應力工程和表面能對p型氧化錫（SnO）寬能隙相穩定化的影響
(Stabiliazation of Wide-band Gap Phase in p-Type Tin monoxide (SnO) by Strained Engineering and Surface Energy)

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摘要(中)

氧化錫(SnOX)是一種可隨著氧濃度的變化可被製作成n/p MOS的通道材料，Sn4+的氧化物具有寬能隙且為理想的N型半導體，而Sn2+氧化物雖為p型，但因能隙偏窄(~0.7 eV)，故難以被整合到IC晶片裡。現今大多數對SnO是以該窄能隙相為基礎再發展，然而在2021年，以色列內蓋夫本-古里安大學的L.Nguyen等人研究發現SnO存在著特別的寬能隙(>1.1eV)相，但這些相並不穩定。為了穩定這些相，必須有額外的能量被加入。在這項工作中我們透過第一原理計算研究應力與尺寸效應對SnO寬能隙相的影響，經由分析不同晶相的自由能，我們得出M2(P21/c)、O2(Pbcm)、O3(Pmn21)是薄膜寬能隙相的最佳候選者。另外，我們也考慮了當SnO成長在氮化鈦(TiN)電極時產生的界面能影響，為實驗做出薄膜寬能隙SnO提供具方向性的成相預測。再者，我們施加額外的應力，加速薄膜生成寬能隙相的機率。為了保證寬能隙相能維持好的電性，我們計算自發型電洞缺陷(hole-killer)生成的機率，並以能帶校準的方式確認了這些寬能隙相是可作為p型摻雜使用。為了使該模型更具實用性，我們考慮這幾個重點相的溫度與壓力關係，使其能輔助製程上得到完好且高品質的寬能隙相。上述工作提供了在製程實驗上生成寬能隙PMOS所需的條件，且為氧化物半導體邏輯元件的製作開啟新的方法。

摘要(英)

Tin oxide (SnOx) is a channel material that can be fabricated into n/p MOS structures depending on its oxygen concentration. The oxide of Sn4+ exhibits a wide bandgap and is an ideal N-type semiconductor, whereas Sn2+ oxide, although p-type, has a narrow bandgap (~0.7 eV), making it difficult to integrate into IC chips. Most current research on SnO is based on this narrow bandgap phase. However, in 2021, researchers, including L. Nguyen from Ben-Gurion University of the Negev, Israel, discovered a special wide bandgap phase of SnO (>1.1 eV). Still, these phases are unstable and require additional energy input for stabilization. In this work, we investigate the effects of stress and size on the wide bandgap phase of SnO through first-principles calculations. By analyzing the free energies of different crystal phases, we identify M2 (P21/c), O2 (Pbcm), and O3 (Pmn21) as the optimal candidates for the wide bandgap phase of thin films. Additionally, we consider the interface energy effects generated when SnO grows on titanium nitride (TiN) electrodes, providing directional phase predictions for wide bandgap SnO thin films for experimental purposes. Furthermore, we apply additional stress to accelerate the probability of thin film formation into the wide bandgap phase. To ensure good electrical properties of the wide bandgap phase, we calculate the probability of spontaneous hole-killer defect generation and confirm these wide bandgap phases as suitable for p-type doping through bandgap calibration. To enhance the practicality of the model, we consider the temperature and pressure relationships of these key phases to assist in achieving well-formed and high-quality wide bandgap phases during the fabrication process. This work provides insights into the conditions required for the experimental generation of wide bandgap PMOS and opens up new avenues for the fabrication of oxide semiconductor logic elements.

關鍵字(中)

★ 氧化物半導體
★ P型氧化物半導體
★ 模擬計算
★ 第一原理計算

關鍵字(英)

★ Oxide semiconductor
★ P-type oxide semiconductor
★ Simulation calculation
★ First principles calculation

論文目次

摘要 i
Abstract ii
致謝 iii
目錄 iv
圖目錄 vii
表目錄 x
第一章序論與文獻回顧 1
1.1 新興氧化物半導體通道材料(Emerging oxide semiconductor channel materials) 1
1.1.1 n型氧化物半導體通道材料(n-type oxide semiconductor channel materials) 1
1.1.1.1 銦鎵鋅氧化物薄膜電晶體(IGZO TFTs) 2
1.1.1.2 銦氧化物薄膜電晶體(In2O3 TFTs) 2
1.1.1.3 鎵氧化物薄膜電晶體(Ga2O3 TFTs) 3
1.1.1.4二氧化錫薄膜電晶體(SnO2 TFTs) 4
1.1.2 p型氧化物半導體通道材料(p-type oxide semiconductor channel materials) 4
1.1.2.1 氧化鎳薄膜電晶體(NiO TFTs) 5
1.1.2.2 氧化銅薄膜電晶體(Cu2O TFTs) 5
1.2 氧化錫薄膜電晶體 (SnO TFTs) 5
第二章理論模擬計算原理 15
2.1 第一原理計算 15
2.1.1 密度泛函理論 (Density Functional Theory, DFT) 15
2.1.1.1 局部密度近似法 (Local Density Approximation, LDA) 16
2.1.1.2 廣義梯度近似法 (Generalized gradient approximations, GGA) 16
2.1.2 VASP贋勢 (VASP Pseudopotential) 17
2.1.3 平面波投影法(Projected Augmented Waves, PAW) 17
2.2 分子動力學 (Molecular dynamics) 18
2.2.1 古典分子動力學(Classical molecular dynamics) 18
2.2.2 第一原理分子動力學(Ab-initio Molecular Dynamics, AIMD) 18
第三章理論模擬計算建模及步驟 20
3.1 VASP計算設定 20
3.1.1 POSCAR設定 20
3.1.2 INCAR設定 20
3.1.3 KPOINTS設定 20
3.2 尺寸效應與表面能計算 21
3.3 尺寸效應與界面能計算 21
3.4 應力效應計算 22
3.5 能帶排列(band alignment) 22
3.6 缺陷形成能計算 22
3.7 溫度壓力對缺陷影響 23
第四章結果與討論 27
4.1 氧化錫結構 27
4.2 尺寸效應與表面能計算結果 27
4.3 尺寸效應與界面能計算結果 29
4.4 應力效應計算結果 29
4.5 能帶排列(band alignment)計算結果 30
4.6 缺陷形成能計算結果 30
4.7 溫度壓力對缺陷影響結果 31
第五章結論與未來展望 54
參考文獻 55

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指導教授

唐英瓚(Ying-Tsang Tang)

審核日期

2024-4-24

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