本帖最后由 dynamoliu 于 2011-4-5 14:24 编辑
2011年
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3.14 周一 开始
1<Wikipedia>
intersitial defect, Wigner effect, Frekel defect
2<JAP---1999---Fractional contributions of microscopic diffusion mechanisms for common dopants and self-diffusion in silicon>Atomic-scale diffusion mechanisms: self-interstitial(I), vacancy (V), and concerted exchange (CE) mechanisms. Self-diffusion in Si? Vacancy-intersitial mechanism Concerted exchange: in which two adjacent substitutional atoms switch positions [7] “equilibrium” refers to a condition where thermal equilibrium concentrations of point defects prevail, and “nonequilibrium”indicates that these concentrations have been perturbed by an externalexcitation. 3<RMP---1989---Point defects and dopant diffusion in silicon>
I.
Introduction
II.
Point defects in silicon
III.
Definitions of point defects(A. Native point defects; 
------------------------------------------------------------------------------------------------------------------------------------------------------- 3.15 4< physRev---1957---Statistics of the Charge Distribution for a Localized Flaw in a Semiconductor> Fermi Level 5 <固体物理学>
晶体结构，键，作用势，晶格振动
3 <RMP---1989---Point defects and dopant diffusion in silicon> B. Dopant defects)
IV.
Sources and sinks of point defects: surface and bulk effects (A. Under equilibrium condition; --- B.Chemical reactions at the silicon surface; --- C. Precipitation; --- D. Dislocations;--- E. Conversion of dopants to the substitutional state; --- F. In-diffusion; --- G. Radiation damage)
V.
Basic thermodynamics of native point defects (A. Equilibrium concentrations; --- B. Determination of equilibrium concentrations)
VI.
Point defects in multiple charge states (A. Calculation of equilibrium concentrations; --- B. Experimental determination of energy levels; --- C. Native defects under extrinsic doping conditions; --- D. Effects of band-gap narrowing)
VII.
Migration of point defects (A. General considerations;
------------------------------------------------------------------------------------------------------------------------------------------------------- 3.16 5 <固体物理学> 波尔兹曼分布 3 <RMP---1989---Point defects and dopant diffusion in silicon> --- B. Experimental determination of defect migration energies; --- C.Charge-state-dependent diffusivities)
VIII.
Formation of dopant defects (A.Limitations of the dilute concentration approximation; --- B. Nature of the dopant-defect interaction potential)
IX.
Self-diffusion- Experimentalstudies 
X.
Equilibrium formulation for dopants (A. Diffusion under intrinsic conditions; --- B. Diffusion underextrinsic conditions)
XI.
Mechanisms of dopant diffusion(A. Fundamental question of self-diffusion and dopant diffusion; --- B.Experimental determination of activation energies-accuracy of measurement; ---C. Vacancy mechanism; -- D. Interstitialcy mechanism; --- E. Interstitial mechanism) 6 Castep build crystal
Nonequilibrium formulation for point defects (A. Coupled I and V equations; --- B. Surface and bulk processes;--- C. Decoupled equations; --- D. Criteria for decoupling of I-V equations;--- E. Bulk recombination with defects other than vacancies)
XIII.
Nonequilibrium formulation for dopants (A. Intrinsic doping conditions; --- B. Extrinsic doping conditions;--- C. The anomalous cape of P diffusion)
XIV.
Effect of oxidation and nitridation on I and V
XV.
Testing the models
XVI.
Determining the point-defect parameters (A. Gettering and point defects; --- B. Other experiments to determine dI)
XVII.
Fractional interstitial component of diffusion, fAI
XVIII.
Summary and conclusions ------------------------------------------------------------------------------------------------------------------------------------------------------- 3.17 License失效 量子点课题 ------------------------------------------------------------------------------------------------------------------------------------------------------- 3.18 量子点课题 6 Castep 程序调试
7 Density functional theory
第一原理计算中常见的重要文献
格式：姓名.文章标题.期刊名.卷（年份）起始页；
Payne M C. Iterative minimization techniques for ab initio total-energy calculations: molecular dynamics and conjugate gradients. RMP.64(1992)1045；(cited by 4350 times) (注:CASTEP原作者Payne M C 的经典文章, 虽然文章发表后的10多年间曾出现了很多不同的方法, 但作为第一原理计算的初学者,该文献仍然为首选的入门必读资料; 以前在www.castep.org上有大部分的Payne文章可以免费下载,其中还有Payne的几个学生的主页,但后来不知道为何该网站全部改版了,再也找不到Payne的文章了) Hafner J. Atomic-scale Computational Materials Science. Acta materials. 48 (2000) 71；(cited by 90 times) (注:该文章所在卷为Acta Materials的2000年千禧卷,其他文章多为材料学其他领域的前沿综述,有兴趣可以下载一阅) Eberhart M E. Looking for design in materials design. Nature Materials.3(2004)659；(cited by 19 times) Franceschettl A et al. The inverse band-structure problem of finding an atomic configuration with given electronic properties. Nature.402(1999)60；(cited by 85 times) （注：本文的另一作者为著名的ZungerA，其很多文章值得阅读。另外，推荐本文的主要原因为本文提供了另外一种新思路） Olson G B. Virtualizing Materials to Create Real Ones. Science.288(2000)997；(cited by 0 times ?) Olson G B. Designing a New Material World. Science.288(2000)993；(cited by 84 times) (注：该文更为详细的提供了从1556年到1990s的材料发展历程） Olson G B. Computational Design of Hierachically Structured Materials. Science. 277(1997)1237；(cited by 190 times) Olson G B. Materials by Design. Science.288(2000)995；(cited by ? times) Yip S. Synergistic Science. Nature Materials.2(2002)3；(cited by 14 times) (注：Yip S现为麻省理工机械系的知名教授，其以前博士生现为ohio state university教授的Dr.Li Ju（个人主页：http://mse-jl1.eng.ohio-state.edu/）相信对大家而言都不陌生.Yip S的著作包括atomic scale study of interfaces以及最近的Handbook of Materials Modeling) Ceder G. Computational Materials Science predicting Properties from Scratch. Science.280（1998）1099；(cited by 28 times) Segall M D et al. First-Principles Simulations: ideas, illustrations and the CASTEP code. J.Phys.:Condens.Matter.14(2002)2717； (cited by 1992 times) （注：CASTEP输出结果中要求引用的文献, 大家可以注意一下本卷的其他文章，因为该卷为综述卷，其他很多文章都跟材料的计算有关）； Kresse G et al. Ab initio molecular-dynamics simulation of the liquid metal amorphous-semiconductor transition in germanium. Physical Review B.49(1994)14251；(cited by 2344 times) Kresse G et al. Ab initio molecular dynamics for liquid metals. Physical Review B.47(1993)558；(cited by 5437 times) Kresse G et al. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Physical Review B.54(1996)11169；(cited by 8143 times) Kresse G et al. Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set. Computational Materials Science.6(1996)15；(cited by 6531 times) （注：上述4篇文章为VASP文献中常见的引用文献） Pettifor D G. Electron theory in materials modeling. Acta materials. 51 (2003) 5649;（本卷为Acta materials创刊50周年纪念卷，其他文章同样有阅读价值；同时，Oxford大学的Pettifor教授在材料模拟领域有很深的造诣）(cited by 14 times)
以上内容来自网络，I will list anthor one by myself. ------------------------------------------------------------------------------------------------------------------------------------------------------- 3.21 8 < PRL---1999---First-principle study of boron diffusion in silicon> 5 <固体物理学> 电子能带论 9 < PRL---1989---Mechanisms of equilibrium and nonequilibrium diffusion of dopants in silicon>
(1) Using plane waves up to a kinetic energy of 20 Ry for the wave functions and potentials (plane waves above 10 Ry are included in second-order Löwdin perturbation theory), up to 32-atom supercells, and up to three special k points in the irreducible wedge of the Brillouin zone. [9]
(2) Unless otherwise stated, relaxation of the surrounding Si network was calculated for every location of the impurity or defect.
(3) Activation barrier is the energy needed to place a pair of atoms (the impurity atom and one of its nearest-neighbor Si atoms) at the saddle point of the exchange path
(4) A contour plot in the (110) diamond-structure crystal plane for a neutral B interstitial (B_i) is shown
(5) The determination of energy barrier for the concerted exchange (CE) mechanism necessitates mapping out the entire exchange path and identifying the lowest-energy saddle point. It is adequate to obtain an upper bound for the saddle-point energy. ???
(6) Different charge states have been foundto contribute with only slightly different activation energies at thetemperatures of interest.
(7) 扩散系数的因子需要实验(external condition – injection of excess point defects)辅助 (8) 这篇文章中提到不同机理的前置因子相同，这是不对的，前置因子与形成熵、“自旋”度（缺陷悬挂键类型）有关 (9) 实验验证激活能是否准确需要测试不同温度情况下的扩散系数 10 < PRB---1989---Mechanisms of dopant impurity diffusion in silicon>
(1) Oxidation injects excess self-interstitials, while nitridation of the surface injects excess vacancies.
(2) B_s - (Si_i)^(T_2n) pair ?该文献的参考文献 18，22，23，是关于硅和杂质的norm-conserved赝势，赝势的截断半径等。
(3) 计算受主赝势用参考文献23，计算施主赝势用参考文献24
(4) The wave functions and potentials are expanded in a plane-wave basis. Convergence of the basis-set size was extensively and thoroughly tested?
(5) The total-energy difference between a neutral As atoms at the high-symmetry tetrahedral (T) and hexagonal (H) sites is a function of the energy cutoff
(6) Calculated activation energies for both extreme binding limits of the coordinated push mechanism (p5487) are significantly larger than the activation energies for the kick-out mechanism, thereby ruling out the impurity-self-interstitial pair and the self-interstitial as the relevant diffusing species.???
11 < PRL---1991---Chemical potential dependence of defect formation energies in GaAs- Application to Ga self-diffusion>
12 < PRB---1984---Electronic structure and total-energy migration barriers of silicon self-interstitials>
supercell construction
13 < PRL---1988---Theory of Hydrogen Diffusion and Reactions in Crystalline Silicon>
Using six stars of reciprocal-lattice vectors and the total energy of the interstitial at fifteen sites throughout the crystal to generate the total-energy surface
14 < PRB---1989---Microscopic structure of the hydrogen-boron complex in crystalline silicon>
计算硼所用到的赝势，以及该赝势的收敛情况
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3.22
15 < PRB---1989---Theory of hydrogen diffusion and reactions in crystalline silicon>
total-energy surface
16 < PRL---2006---Atomistic Mechanism of Boron Diffusion in Silicon>
扩散元的带电属性实验研究。Data show that the charge state of the BI mobile complex is neutral (如果不是中性的，那么BI*扩散率与背景p掺杂无关，这与实验不符) . At low p, the BI complex is formed in a negative BI- state by interacton with an I^0 while, at high p, a positive BI+ is formed by interaction with an I^2+. As a consequence, such complexes have to interact with free charges in order to become neutral and move into the lattice. 通过δ掺杂之后的扩散情形与p/n_i的关系（或者是(p/n_i)^q? q is the charge state of a self-interstitial），确定I^0和I++在BI* pair形成的过程中具有能量优势
17 < PRB---2005---Physical atomistic kinetic Monte Carlo modeling of Fermi-level effects of species diffusing in silicon>
interstitial带电属性理论研究
18 <ECS Transaction---2010---Recent Insights in the Diffusion of Boron in Silicon and Germanium>
19 < PRB---2010---Boron diffusion in extrinsically doped crystalline silicon>
该文说pair带哪种电最有利还没有定论，而文献18说中性最好，18需要重看一遍
20 < PRL---1990---Impurity diffusion via an intermediate species- The B-Si system>
该文是16的参考文献，主要工作是如何从实验数据计算得出g、λ和D值。另外两个未知参数对实验数据的拟合也是一大亮点。Our statistical treatment conflicts with the "common sense" usage of Fick's law which dominates most thinking about diffusion processes. It should be emphasized that Fick's law is in general inapplicable to diffusion via an intermediate migrating species, even when the impurity concentration is low and the system is in thermodynamic equilibrium. It fails becase the flux is not purely determined by the local gradient in the substitutional impurity concentration. （看来不能尽信书）
21 < PRL---2004---Room Temperature Migration of Boron in Crystalline Silicon>
Bs-与Bs的转换
小结：不仅需要考虑BI*的形成能和扩散能，而且需要考虑BI*变成BI^0的能量（与p/n_i有关，与费米能级有关）
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3.24
6 Castep
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3.25
12 PRB---1984---Electronic structure and total-energy migration barriers of silicon self-interstitials
A very large energy difference ...path through the low-electron-density regions of the crystal...the low-electron-density path is a more likely low-barrier path than the path through the bonds. 关键词：low-electron-densitiy, path through the bonds
22 PRL---1983---Theory of Enhanced Migration of Interstitial Aluminum in Silicon
The one-electron levels of the system are given by the differences in total energy caused by the addition of a single electron at some fixed configuration: ε_Q(N+1/N)=E_T(Q,N+1)-E_T(Q,N) ???
We can obtain the change in transition-state eigenvalues, even without a full calculation of the total energy...
Interstitial placed into the tetrahedral site(T_d symmetry) and the hexagonal site (D_3d symmetry).
6 Castep 不规则超胞建立、Boron tetrahedral interstitial
23 PRB---2008---Ab initio investigation of phosphorus diffusion paths in germanium
纳米线课题
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3.26-3.30
纳米线课题
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3.31-4.5
纳米线课题
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