臺灣博碩士論文加值系統

在本篇研究中，主要使用第一原理計算與concentration dependent local cluster expansion (CDLCE) 方法來探討間隙矽在矽鍺合金中的生成。 首先，我們在矽晶格中取代一顆與兩顆鍺原子，並分別計算其對三個位向的間隙矽tetrahedral (Td)、hexagonal (Hex) 與[110]-split的生成能量的影響。 接著，我們結合了密度泛函方法 (DFT) 與CDLCE方法，進一步分析鍺原子的組態及濃度效應對 Hex 與[110]-split位置間隙矽生成能量的影響。 結果顯示，經由擬合DFT計算結果所得到的有效團簇作用 (ECI)，解釋了鍺原子組態效應的影響。 另外，對於濃度效應而言，間隙矽的平均生成能量會隨著鍺原子濃度的增加而增加。 然而，伴隨鍺原子濃度增加而增強的應變效應則會使間隙矽的生成能量下降。由於應變效應的影響較濃度效應強，因此，間隙矽的平均生成能量將會隨鍺原子的濃度增加而下降。

In this study, the Si Interstitial defect formation in SiGe was investigated by using the first principle calculation and concentration dependent local cluster expansion (CDLCE) method. The formation energies of Si interstitial defect at Tetrahedral (Td), Hexagonal (Hex) and [110]-split sites in SiGe with one-Ge and two-Ge replacement were studied. The CDLCE method combining DFT results was applied to analyze the configuration and concentration effects to the formation energy of Si interstitial defect at Hex and [110]-split sites. The effective cluster interaction (ECI) values, best-fitted to the DFT results, collect all the information of configuration effect. The formation energy of Si interstitial defect is increased with the increase of Ge concentration when only considering the pure concentration effect. However, the formation energy is decreased with the enhancement of strain effect, which is caused by the Ge concentration increasing. The strain effect is also stronger than the concentration effect, and thus the average formation energy of Si interstitial defect is decreased as the Ge concentration is increased.

Abstract ...............................................................................I
Table Captions ..............................................................................II
Figure Captions ..............................................................................IV
中文摘要
...............................................................................V
Chapter 1. Introduction ...............................................................................1
Chapter 2. Computational Method ...............................................................................4
2.1 Electronic structure Calculations of Si1-xGex ...............................................................................4
2.2 Concentration Dependent Local Cluster Expansion ...............................................................................7
Chapter 3. Results and Discussion ..............................................................................11
3.1 The formation of Si interstitial defect in Si lattice with one-Ge replacement ..............................................................................11
3.2 The formation of Si interstitial defect in Si lattice with two-Ge replacement ..............................................................................22
3.3 Strain effect ..............................................................................26
3.4 Short Summary ..............................................................................28
3.5 Concentration Dependent Local Cluster Expansion ..............................................................................29
Chapter 4. Conclusion ..............................................................................41
References ..............................................................................43
Appendix ..............................................................................46

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