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研究生： 梁欣雅
論文名稱： First-Principles study on Electronic Structures of II-VI Isovalent Alloy and Mn-doped CdS
指導教授： 鄭弘泰
口試委員:
學位類別： 碩士
Master
系所名稱： 理學院 - 物理學系
Department of Physics
論文出版年： 2010
畢業學年度： 98
語文別： 英文
論文頁數： 71
中文關鍵詞： 第一原理 、II-VI族半導體 、稀磁性半導體
外文關鍵詞： first-principles, ab initio, II-VI semiconductors, diluted magnetic semiconductors
相關次數： 點閱：2  下載：0 
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    • We use plane wave method to study the electronic structure of II-VI semiconductor and Mn-doped CdS. II-VI semiconductors: Zn(x)Cd(1-x)S and CdS(1-x)Se(x) having widely light emitting spectrum are promising materials of light emitting diodes. Mn-doped CdS is material for diluted magnetic semiconductors which is potential spintronics devices. We discuss the concentration dependent physics such as lattice and band gap in Zn(x)Cd(1-x)S and CdS(1-x)Se(x), and the magnetic property in Mn-doped CdS.

    1 Introduction 3 2 Density Functional theory 6 2.1 Hohenberg-Kohn Theory[1] 6 2.2 Kohn-Sham equation[2] 9 2.3 Local density approximation 10 2.4 Generalized gradient approximation 11 2.5 The LDA+U method 11 3 Computational method 14 3.1 PseudoPotential method 14 3.1.1 Orthogonal plane wave scheme 14 3.1.2 Norm-conserving pseudopotential 15 3.1.3 Ultrasoft pseudopotential 16 3.2 Plane wave method 16 3.2.1 Augmented plane wave method 16 3.2.2 Projector augmented wave method 19 4 Investigation of II-VI semiconductor alloys 21 4.1 Ternary alloys property[3, 4] 22 4.2 Literature survey 25 4.3 Computational detail 27 4.4 Result 28 4.4.1 Lattice constant 31 4.4.2 Band gaps 35 4.4.3 Optical bowing factor 42 4.5 Conclusion 43 5 Diluted magnetic semiconductor MnxCd1−xS 52 5.1 Literature survey 52 5.2 Computational detail 53 5.3 Results 53 5.3.1 Antiferromagnetic ground state 54 5.3.2 Density of states 55 5.3.3 Mn-Mn exchange coupling constant 56 5.4 Conclusion 59

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