Si表面吸附及Si掺杂缺陷GaN磁性的研究
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摘要
硅作为最重要的半导体材料,其表面结构及其外延生长一直是人们关注的研究课题。由于Au/Si界面在电子器件和表面催化方面的广泛应用,深入了解其微观结构与特性具有重要的意义。本文采用基于密度泛函理论(DFT)的第一性原理计算方法,对Si各种表面结构进行了搭建和重构计算,并对Au在Si(100)p(2×2)表面上的吸附结构,电子性质以及Si对GaN的d0磁性的影响进行了研究,其主要结论如下：
首先,研究了Si(100)表面p(2×1)、p(2×2)和c(4×2)三种常见重构的结构的不同结构,即是p(2×1)在表面两种不同的平行排列方式。计算不同重构Si(100)表面结构中不对称(duckled)二聚体(dimer)能量,不对称二聚体p(2×1)和这两种交替排列的不对称二聚体结构的相互转化需要能量的下降而转变为另一种排列顺序,p(2×2)和c(4×2)两种重构结构中每个dimer之间的能量差很小,仅为4meV。对Si(100)p(2×2)表面进行电荷密度分析,结果表明Si(100)p(2×2)表面不对称二聚体中两个原子化学性质不同,Si-down原子中的电子转移到Si-up原子中,从而Si-up原子是少电子态,而Si-down原子是多电子态。
其次,对单个Au原子在Si(100)p(2×2)表面上的吸附进行了研究,发现Au吸附在两个相邻平行dimer行之间沟槽的位置上是最稳定结构；对该结构的电子结构与电子性质的研究,发现Au原子的吸附饱和了表面悬挂键,而Au原子与表面硅原子形成具有部分离子键特性的共价键；另外,发现清洁Si表面能带结构中存在的两条能带,由于Au原子的吸附,在Au吸附Si(100)p(2×2)表面的能带结构中消失, Au原子饱和了Si(100)表面上一部分的悬挂键,使得整个体系中的带隙减小。而对Au3团簇在Si(100)p(2×2)表面上的吸附研究,发现吸附较佳的位置是在Si(100)p(2×2)表面沟槽处,Au3团簇中的一对Au键断裂,形成折线型Au链,其它两个Au-Au键的键长缩短；Au原子的增加使得整个体系中的能带间隙近一步减小。对在Au/Si(100)p(2×2)表面上吸附Cd和S的计算结果表明,S原子更易吸附在Au/Si(100)p(2×2)表面上。
最后,利用第一性原理局域自旋密度近似方法对Si参杂GaN的d0铁磁性进行了研究。研究表明Ga空位缺陷会产生3μB的磁矩,而Si掺杂后对GaN d0铁磁性的影响明显；Si掺杂后缺陷诱导的GaN磁矩发生淬灭,磁矩减小到2μB,随Si含量的增加磁矩进一步减少。这一理论结果对实验有指导意义。
Silicon is one of the most important semiconductor materials; the surface structures and epitaxial growth of Si have been attracting attention. It is significant to characterize and understand the microstructures of Au/Si interface due to its wide application in the electronic devices and surface catalytic engineering. By using first-principles calculations based on the density functional theory (DFT), the dissertation is devoted to the study of the surface structure and electronic properties of Au adsorbed on the surface of Si(100)p(2×2), and investigation of the magnetism of d0 in GaN and the effect of Si-doping on the magnetism in GaN. The main results are as follows:
The differences of the Si(100) surface of the p(2×1), p(2×2) and c(4×2) reconstruction have been firstly studied. These reconstructions can be explained in terms of different arrangements of alternately buckled dimers. Distinguishing between p (2×1) asymmetric buckled dimers and alternately buckled dimers requires going down another order of magnitude on the energy scale. The smallest energy difference between the p(2×2) and the c(4×2) reconstructions is only 4meV. In this paper, we study the adsorption on the Si(100) p(2×2) surface, and analyse the surface charge density. The Si atoms on the Si(100) p(2×2) surface in the buckled dimer differ chemically. Because of the charge transfer from the down dimer atom(Si-down) to the up dimer atom(Si-up). Si-up is negatively charged, and Si-down is electron deficient.
Then we calculated adsorption configurations of single Au atom on Si(100) p(2×2). The results indicate a global minimum energy when the Au atom is absorbed between two Si-dimer rows(BDR). The Au atom is covalently bonded to two Si atoms, and it can saturate dangling bonds of Si atoms. The covalent bond is consisted of partial ionic bonds between the Au and the surface Si atom. we investigate the adsorption of Au3 cluster on the Si(100) p(2×2), when the Au3 cluster also is adsorbed between two Si-dimer rows(BDR), the energy is smaller. After relaxtion, in the Au trimer, one Au-Au bond is broken due to the attraction of the surface Si, and the lengths of other two Au-Au bonds are decreased. Finally we study the adsorption of CdS on the Au/Si(100) p(2×2). After the full structure relaxation, the S atom is much easier adsorbed than the Cd atom on the Au/Si(100)p(2x2).
Finally, using the first principle method within the local spin approximation, The magnetism of d0 in GaN and the effect of Si-doping on the magnetism in GaN are investigated. It is found that defect induced intrinsic magnetic moment of GaN is 3μB, while the magnetic moment is quenched to 2μB in Si doping GaN:Si. The moment decreases with increasing of the concentration of Si. The result is very helpful for experiment.
首先,研究了Si(100)表面p(2×1)、p(2×2)和c(4×2)三种常见重构的结构的不同结构,即是p(2×1)在表面两种不同的平行排列方式。计算不同重构Si(100)表面结构中不对称(duckled)二聚体(dimer)能量,不对称二聚体p(2×1)和这两种交替排列的不对称二聚体结构的相互转化需要能量的下降而转变为另一种排列顺序,p(2×2)和c(4×2)两种重构结构中每个dimer之间的能量差很小,仅为4meV。对Si(100)p(2×2)表面进行电荷密度分析,结果表明Si(100)p(2×2)表面不对称二聚体中两个原子化学性质不同,Si-down原子中的电子转移到Si-up原子中,从而Si-up原子是少电子态,而Si-down原子是多电子态。
其次,对单个Au原子在Si(100)p(2×2)表面上的吸附进行了研究,发现Au吸附在两个相邻平行dimer行之间沟槽的位置上是最稳定结构；对该结构的电子结构与电子性质的研究,发现Au原子的吸附饱和了表面悬挂键,而Au原子与表面硅原子形成具有部分离子键特性的共价键；另外,发现清洁Si表面能带结构中存在的两条能带,由于Au原子的吸附,在Au吸附Si(100)p(2×2)表面的能带结构中消失, Au原子饱和了Si(100)表面上一部分的悬挂键,使得整个体系中的带隙减小。而对Au3团簇在Si(100)p(2×2)表面上的吸附研究,发现吸附较佳的位置是在Si(100)p(2×2)表面沟槽处,Au3团簇中的一对Au键断裂,形成折线型Au链,其它两个Au-Au键的键长缩短；Au原子的增加使得整个体系中的能带间隙近一步减小。对在Au/Si(100)p(2×2)表面上吸附Cd和S的计算结果表明,S原子更易吸附在Au/Si(100)p(2×2)表面上。
最后,利用第一性原理局域自旋密度近似方法对Si参杂GaN的d0铁磁性进行了研究。研究表明Ga空位缺陷会产生3μB的磁矩,而Si掺杂后对GaN d0铁磁性的影响明显；Si掺杂后缺陷诱导的GaN磁矩发生淬灭,磁矩减小到2μB,随Si含量的增加磁矩进一步减少。这一理论结果对实验有指导意义。
Silicon is one of the most important semiconductor materials; the surface structures and epitaxial growth of Si have been attracting attention. It is significant to characterize and understand the microstructures of Au/Si interface due to its wide application in the electronic devices and surface catalytic engineering. By using first-principles calculations based on the density functional theory (DFT), the dissertation is devoted to the study of the surface structure and electronic properties of Au adsorbed on the surface of Si(100)p(2×2), and investigation of the magnetism of d0 in GaN and the effect of Si-doping on the magnetism in GaN. The main results are as follows:
The differences of the Si(100) surface of the p(2×1), p(2×2) and c(4×2) reconstruction have been firstly studied. These reconstructions can be explained in terms of different arrangements of alternately buckled dimers. Distinguishing between p (2×1) asymmetric buckled dimers and alternately buckled dimers requires going down another order of magnitude on the energy scale. The smallest energy difference between the p(2×2) and the c(4×2) reconstructions is only 4meV. In this paper, we study the adsorption on the Si(100) p(2×2) surface, and analyse the surface charge density. The Si atoms on the Si(100) p(2×2) surface in the buckled dimer differ chemically. Because of the charge transfer from the down dimer atom(Si-down) to the up dimer atom(Si-up). Si-up is negatively charged, and Si-down is electron deficient.
Then we calculated adsorption configurations of single Au atom on Si(100) p(2×2). The results indicate a global minimum energy when the Au atom is absorbed between two Si-dimer rows(BDR). The Au atom is covalently bonded to two Si atoms, and it can saturate dangling bonds of Si atoms. The covalent bond is consisted of partial ionic bonds between the Au and the surface Si atom. we investigate the adsorption of Au3 cluster on the Si(100) p(2×2), when the Au3 cluster also is adsorbed between two Si-dimer rows(BDR), the energy is smaller. After relaxtion, in the Au trimer, one Au-Au bond is broken due to the attraction of the surface Si, and the lengths of other two Au-Au bonds are decreased. Finally we study the adsorption of CdS on the Au/Si(100) p(2×2). After the full structure relaxation, the S atom is much easier adsorbed than the Cd atom on the Au/Si(100)p(2x2).
Finally, using the first principle method within the local spin approximation, The magnetism of d0 in GaN and the effect of Si-doping on the magnetism in GaN are investigated. It is found that defect induced intrinsic magnetic moment of GaN is 3μB, while the magnetic moment is quenched to 2μB in Si doping GaN:Si. The moment decreases with increasing of the concentration of Si. The result is very helpful for experiment.
引文
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