非磁性元素掺杂氧化物基稀磁半导体的第一性原理研究
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摘要
具有半金属特性的稀磁半导体是实现半导体自旋电子器件的关键材料。以前在稀磁半导体领域,人们的研究兴趣主要投向了3d或4f性阳离子掺杂传统的半导体和宽禁带氧化物材料带来的铁磁性效应,而阴离子掺杂导致的效应更多是在光催化和光电子领域受到关注。因此,在氧化物稀磁半导体领域,很有必要去探讨以宽禁带氧化物半导体为基质,通过掺杂非磁性元素将非磁性半导体转变成铁磁性半导体的可能性。本文利用第一性原理计算,分析了非磁性元素掺杂氧化物体系的电子结构和磁性,并从理论上对其磁性交换机制和起源问题进行探讨。全文安排如下：
第一章,介绍了自旋电子学和稀磁半导体相关概念；叙述了稀磁半导体的发展历程和稀磁半导体的基本性质。阐述了稀磁半导体中磁性起源的各种交换相互作用机制。综述了以SnO2、CeO2、Ga2O3为基的氧化物稀磁半导体的最新研究进展。
第二章,介绍了我们采用的基于密度泛函理论的第一性原理电子结构计算方法以及计算软件包(Vienna Ab-initio Sinlulation Package, VASP)。
第三章,研究了非金属轻元素N和贵金属Ag分别掺杂的SnO2体系的电子结构和磁性。计算预测N掺杂金红石结构的Sn02体系自旋极化态比非自旋极化态在能量上更有利(大约478meV)。每个取代N诱导了1.0μB的总磁矩,磁矩主要来自N原子,小部分来自N原子周围的O原子。对不同磁性氮原子之间的耦合研究表明N杂质之间不仅存在反铁磁耦合也存在铁磁性耦合。对于Ag掺杂的Sn02体系,计算表明Ag掺杂导致了体系的自旋极化态为基态,每个取代Ag离子产生了1.0μB的总磁矩。体系中以空穴为媒介诱导的铁磁性耦合可归因于O和Ag离子之间的p-d跳转相互作用。本征缺陷氧空位(Vo)对Ag掺杂Sn02体系的磁性有着非常重要的影响。Vo提高了单Ag掺杂体系的自旋极化态的稳定性,对双Ag掺杂的构型作用错综复杂。如果Ag离子对距离足够远,两磁性Ag离子之间的铁磁性耦合加强。结果说明Ag掺杂SnO2体系有望成为将来自旋器件应用中最有前途的材料之一。
第四章,研究了非金属轻元素C和N分别掺杂的Ce02体系的电子结构和磁性。首先估算了C和N掺入Ce02基质中所需的形成能,在富Ce的条件下N是比较容易掺入Ce02基质中去的,而C相对来说要难。在Ce02基质中,取代杂质C和N形成磁性离子,并分别产生2.0μB和1.0μB的总磁矩。局域磁矩主要来自于杂质原子及其邻近的0原子,起因于洪特定则耦合。对于N掺入Ce02的体系,采用LSDA(+U)和GGA(+U)四种计算方案,我们发现体系都是半金属性质的铁磁体。铁磁性起源于以空穴为媒介的长程双交换作用机制。要在体系中建立起磁逾渗,需要N的浓度超过4.6%。C掺杂的Ce02体系呈半金属铁磁性,建立起这种铁磁性的机制有C原子和O原子以及C原子和Ce原子之间的p-p,p-d,和p-f杂化机制。C和N掺杂Ce02体系中的半金属铁磁性特征有望在自旋器件领域获得应用。
第五章,对非金属N和磁性元素Ni掺杂Ga203体系的电子结构和磁性进行了探索。我们发现取代原子N在β-Ga2O3晶体中占据高对称的O位。不同占位的N原子都提供1.0μB的总磁矩。磁性N离子间为短程铁磁性耦合。类似于p-d杂化机制的p-p相互作用机制可以稳定这种短程铁磁性。结果中发现的N-2p带隙态可以解释实验中发现的红移现象。计算预测Ni掺杂Ga203体系是半金属铁磁体。当Ni占据八面体或四面体位时,每个杂质Ni产生1.0或3.0μB的磁矩。Ni取代八面体位的结构是体系最稳定的结构。双交换作用机制稳定了体系的铁磁性序,其对应的居里温度有望超过室温。
Dilute magnetic semiconductors with half-metallic ferromagnetism is the key martial for application in spintronic devices. Most previous attention to DMS has been focused on magnetic cation (3d or4f elements) doing conventional semiconductors and wide gap oxides. People have made a great effort to study the photocatalysis and photoelectron, but to neglect the magnetism induced by doping negative ion in host material. Therefore, in the field of dilute magnetic semiconductors, it is necessary to probe into the possibility of preparing ferromagnetic semiconductors by doing non-magnetic elements in wide gap oxides semiconductors. In this paper, we investigate the electronic structure and magnetic properties in oxides doped with non-magnetic elements, and explore the origin of magnetism in these systems. This paper is organized as follows:
In chapter1, we introduce conceptions of spintronics and dilute magnetic semiconductor, depict the development of the DMS and its essential properties, expatiate on various mechanism of the magnetic coupling, and summarize the uptodate progression in SnO2-, CeO2-and Ga2O3-based oxide DMSs.
In chapter2, we introduce computing method based on first-principles density functional theory calculations as implemented in the Vienna ab initio Simulation Package (VASP).
In chapter3, the electronic and magnetic properties in SnO2doped with non-magnetic elements N and Ag are investigated. Calculations predict that the spin-polarized state, with a magnetic moment of about1.0μB per Nitrogen-dopant, is more favorable in energy (about478meV) than the non-spin polarized state. The magnetic moment mainly arises from p orbital of Nitrogen which substitutes the Oxygen atom, with a little contribution from the Oxygen atoms surrounding Nitrogen atom. Furthermore, the coupling between different Nitrogen is discussed, and the results show that Nitrogen impurities not only couple antiferromagnetically but also ferromagnetically. As for Ag-doped SnO2, calculations demonstrate that Ag-doping introduces spin-polarization in SnO2and gives rise to a local magnetic moment of1.0μB per substitutional silver ion. The hole-mediated ferromagnetic coupling between two Ag ions in this material is possibly ascribed to a p-d hopping interaction between O and Ag ion. Oxygen vacancy (V0) plays an important role in determining the magnetic properties of Ag-doped SnO2system. The Vo enhances stability of spin-polarized sate for the case of single Ag doped system, and imposes intricate effect on a pair of Ag doped configurations. The ferromagnetic coupling between two Ag ions is possibly reinforced if Vo is sufficiently far away from them. The result indicates that Ag-doped SnO2is a promising candidate for applications in spintronic devices.
In chapter4, the electronic structures and magnetic properties in Carbon-doped CeO2have been investigated. First, the formation energies of N-and C-doped CeO2are estimated. Under the Ce-rich condition, N is preferentially incorporated into CeO2and substitutes oxygen, while N cannot easily doped into the CeO2matrix. The substituental N and C contribute a magnetic moment of1.00and2.00μB per dopant, respectively, which mainly stems from Hund's rule coupling. The magnetic moment mainly arises from N or C, with a little contribution from the Oxygen atoms surrounding it. For the case of N-doped CeO2, the half-metal ferromagnetic ground state is predicted by GGA, LSDA, GGA+U and LSDA+U. The predicted ferromagnetism by LSDA attributes to the hole-mediated long-range double exchange mechanism. To establish the collective ferromagnetism, the minimum percolation concentration must be larger than4.6%. Half-metallic characteristics in C-doped CeO2can be attributed to the collective effects of the p-p, p-d, and p-f hybridizations between C and neighboring O or Ce atoms. Half-metallic ferromagnetism in N and C-doped CeO2make it possible to be an ideal material for spintronic devices.
In chapter5, the electronic and magnetic properties of nitrogen-doped monoclinic β-phase gallium oxide are investigated. The substituental N prefers to occupy a high symmetric O site in β-Ga2O3crystal. Calculations predict that the spin-polarized state is stable with a magnetic moment of about1.0μB per nitrogen-dopant. Similar to p-d hybridization, p-p exchange mechanism stabilize the short-range ferromagnetism. Results also reveal experimentally observed red-shift should be N-2p gap states to band transition. Calculations predict that Ni-doped β-Ga2O3is predicted to be robust half-metallic ferromagnet. When one Ni atom occupies the octahedral or tetrahedral site, each Ni-impurity give rise to1.0or3.0μB. The structure in which one Ni substitutes the octahedral site is most stable. The double exchange mechanism stablizes the ferromagnetic ground state with an ordering temperature above room-temperature.
第一章,介绍了自旋电子学和稀磁半导体相关概念；叙述了稀磁半导体的发展历程和稀磁半导体的基本性质。阐述了稀磁半导体中磁性起源的各种交换相互作用机制。综述了以SnO2、CeO2、Ga2O3为基的氧化物稀磁半导体的最新研究进展。
第二章,介绍了我们采用的基于密度泛函理论的第一性原理电子结构计算方法以及计算软件包(Vienna Ab-initio Sinlulation Package, VASP)。
第三章,研究了非金属轻元素N和贵金属Ag分别掺杂的SnO2体系的电子结构和磁性。计算预测N掺杂金红石结构的Sn02体系自旋极化态比非自旋极化态在能量上更有利(大约478meV)。每个取代N诱导了1.0μB的总磁矩,磁矩主要来自N原子,小部分来自N原子周围的O原子。对不同磁性氮原子之间的耦合研究表明N杂质之间不仅存在反铁磁耦合也存在铁磁性耦合。对于Ag掺杂的Sn02体系,计算表明Ag掺杂导致了体系的自旋极化态为基态,每个取代Ag离子产生了1.0μB的总磁矩。体系中以空穴为媒介诱导的铁磁性耦合可归因于O和Ag离子之间的p-d跳转相互作用。本征缺陷氧空位(Vo)对Ag掺杂Sn02体系的磁性有着非常重要的影响。Vo提高了单Ag掺杂体系的自旋极化态的稳定性,对双Ag掺杂的构型作用错综复杂。如果Ag离子对距离足够远,两磁性Ag离子之间的铁磁性耦合加强。结果说明Ag掺杂SnO2体系有望成为将来自旋器件应用中最有前途的材料之一。
第四章,研究了非金属轻元素C和N分别掺杂的Ce02体系的电子结构和磁性。首先估算了C和N掺入Ce02基质中所需的形成能,在富Ce的条件下N是比较容易掺入Ce02基质中去的,而C相对来说要难。在Ce02基质中,取代杂质C和N形成磁性离子,并分别产生2.0μB和1.0μB的总磁矩。局域磁矩主要来自于杂质原子及其邻近的0原子,起因于洪特定则耦合。对于N掺入Ce02的体系,采用LSDA(+U)和GGA(+U)四种计算方案,我们发现体系都是半金属性质的铁磁体。铁磁性起源于以空穴为媒介的长程双交换作用机制。要在体系中建立起磁逾渗,需要N的浓度超过4.6%。C掺杂的Ce02体系呈半金属铁磁性,建立起这种铁磁性的机制有C原子和O原子以及C原子和Ce原子之间的p-p,p-d,和p-f杂化机制。C和N掺杂Ce02体系中的半金属铁磁性特征有望在自旋器件领域获得应用。
第五章,对非金属N和磁性元素Ni掺杂Ga203体系的电子结构和磁性进行了探索。我们发现取代原子N在β-Ga2O3晶体中占据高对称的O位。不同占位的N原子都提供1.0μB的总磁矩。磁性N离子间为短程铁磁性耦合。类似于p-d杂化机制的p-p相互作用机制可以稳定这种短程铁磁性。结果中发现的N-2p带隙态可以解释实验中发现的红移现象。计算预测Ni掺杂Ga203体系是半金属铁磁体。当Ni占据八面体或四面体位时,每个杂质Ni产生1.0或3.0μB的磁矩。Ni取代八面体位的结构是体系最稳定的结构。双交换作用机制稳定了体系的铁磁性序,其对应的居里温度有望超过室温。
Dilute magnetic semiconductors with half-metallic ferromagnetism is the key martial for application in spintronic devices. Most previous attention to DMS has been focused on magnetic cation (3d or4f elements) doing conventional semiconductors and wide gap oxides. People have made a great effort to study the photocatalysis and photoelectron, but to neglect the magnetism induced by doping negative ion in host material. Therefore, in the field of dilute magnetic semiconductors, it is necessary to probe into the possibility of preparing ferromagnetic semiconductors by doing non-magnetic elements in wide gap oxides semiconductors. In this paper, we investigate the electronic structure and magnetic properties in oxides doped with non-magnetic elements, and explore the origin of magnetism in these systems. This paper is organized as follows:
In chapter1, we introduce conceptions of spintronics and dilute magnetic semiconductor, depict the development of the DMS and its essential properties, expatiate on various mechanism of the magnetic coupling, and summarize the uptodate progression in SnO2-, CeO2-and Ga2O3-based oxide DMSs.
In chapter2, we introduce computing method based on first-principles density functional theory calculations as implemented in the Vienna ab initio Simulation Package (VASP).
In chapter3, the electronic and magnetic properties in SnO2doped with non-magnetic elements N and Ag are investigated. Calculations predict that the spin-polarized state, with a magnetic moment of about1.0μB per Nitrogen-dopant, is more favorable in energy (about478meV) than the non-spin polarized state. The magnetic moment mainly arises from p orbital of Nitrogen which substitutes the Oxygen atom, with a little contribution from the Oxygen atoms surrounding Nitrogen atom. Furthermore, the coupling between different Nitrogen is discussed, and the results show that Nitrogen impurities not only couple antiferromagnetically but also ferromagnetically. As for Ag-doped SnO2, calculations demonstrate that Ag-doping introduces spin-polarization in SnO2and gives rise to a local magnetic moment of1.0μB per substitutional silver ion. The hole-mediated ferromagnetic coupling between two Ag ions in this material is possibly ascribed to a p-d hopping interaction between O and Ag ion. Oxygen vacancy (V0) plays an important role in determining the magnetic properties of Ag-doped SnO2system. The Vo enhances stability of spin-polarized sate for the case of single Ag doped system, and imposes intricate effect on a pair of Ag doped configurations. The ferromagnetic coupling between two Ag ions is possibly reinforced if Vo is sufficiently far away from them. The result indicates that Ag-doped SnO2is a promising candidate for applications in spintronic devices.
In chapter4, the electronic structures and magnetic properties in Carbon-doped CeO2have been investigated. First, the formation energies of N-and C-doped CeO2are estimated. Under the Ce-rich condition, N is preferentially incorporated into CeO2and substitutes oxygen, while N cannot easily doped into the CeO2matrix. The substituental N and C contribute a magnetic moment of1.00and2.00μB per dopant, respectively, which mainly stems from Hund's rule coupling. The magnetic moment mainly arises from N or C, with a little contribution from the Oxygen atoms surrounding it. For the case of N-doped CeO2, the half-metal ferromagnetic ground state is predicted by GGA, LSDA, GGA+U and LSDA+U. The predicted ferromagnetism by LSDA attributes to the hole-mediated long-range double exchange mechanism. To establish the collective ferromagnetism, the minimum percolation concentration must be larger than4.6%. Half-metallic characteristics in C-doped CeO2can be attributed to the collective effects of the p-p, p-d, and p-f hybridizations between C and neighboring O or Ce atoms. Half-metallic ferromagnetism in N and C-doped CeO2make it possible to be an ideal material for spintronic devices.
In chapter5, the electronic and magnetic properties of nitrogen-doped monoclinic β-phase gallium oxide are investigated. The substituental N prefers to occupy a high symmetric O site in β-Ga2O3crystal. Calculations predict that the spin-polarized state is stable with a magnetic moment of about1.0μB per nitrogen-dopant. Similar to p-d hybridization, p-p exchange mechanism stabilize the short-range ferromagnetism. Results also reveal experimentally observed red-shift should be N-2p gap states to band transition. Calculations predict that Ni-doped β-Ga2O3is predicted to be robust half-metallic ferromagnet. When one Ni atom occupies the octahedral or tetrahedral site, each Ni-impurity give rise to1.0or3.0μB. The structure in which one Ni substitutes the octahedral site is most stable. The double exchange mechanism stablizes the ferromagnetic ground state with an ordering temperature above room-temperature.
引文
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