过渡金属掺杂激光晶体的能隙调制与光性质研究
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摘要
激光晶体是晶体激光器的工作物质，它是由掺杂于固体基质中的激活离子（一般是金属离子）和固体激光基质所组成。工作物质的光谱性能主要由激活离子能级的结构所决定，而它的物理和化学性能和固体基质材料有关。尽管密度泛函理论还很难准确计算稀土金属离子、锕系离子里“巡游”的f电子，但是目前理论计算的发展已经使得我们可以重点关注过渡族金属离子。过渡金属（transitionmetal（TM））中的3d层电子由于没有外层电子的屏蔽，在基质晶体中直接受晶格场（lattice field）的作用，所以它的能级分布等特性和自由离子的情况有显著不同。本文采用第一性原理计算方法，以激光基质晶体MgF_2，Al_2O_3，ZnS和金刚石纳米线等为研究对象，探讨了在掺杂等调控手段下固体激光晶体系统的几何结构、形成能、电子性质和光学性质。主要内容如下：
首先，基于密度泛函理论的第一性原理，计算了Co~(2+)掺杂MgF_2晶体的几何结构、电子结构和光学性质。结果表明，Co~(2+)掺杂导致MgF_2晶体结构畸变，可能发生一种类四方和斜方型结构相变。由于Co~(2+)原子的加入，体系的禁带宽度减小，可观察到半导体-金属性转变。计算也表明，Co~(2+)掺杂对静态介电常数和光吸收系数有重要调制作用。
其次，基于第一性原理方法计算了Ti~(3+)掺杂α-Al_2O_3体系(Ti~(3+):α-Al_2O_3)的几何和电子结构。由于Ti~(3+)的掺入，局部的键长和键角发生畸变，可能导致一种三方-三斜型的结构相变。随着Ti~(3+)掺杂的增加，在Ti~(3+):α-Al_2O_3体系中可观察到绝缘体-半金属的转变，这是因为费米面上存在完全自旋极化态。进一步计算了介电函数和吸收边，发现与纯Al_2O_3其相比掺杂后吸收边明显降低，这和实验有很好的相符。同时我们研究了Mg~(2+)、Ti~(3+)共掺Al_2O_3晶体（（Mg~(2+)，Ti~(3+)）:Al_2O_3）的优化几何结构、电子结构、Milliken电荷分布和光学性质。结果表明，Mg~(2+)、Ti~(3+)共掺导致(Mg~(2+),Ti~(3+)):Al_2O_3晶体的晶格常数相应增大，体系的禁带宽度相应减小。特别的是，它表明Mg~(2+)、Ti~(3+)共掺对介电函数虚部和光吸收系数有显著调制作用，所得结果与最近实验测量很好地相符。相关工作揭示了Mg~(2+)、Ti~(3+)共掺Al_2O_3体系在光学元器件方面的潜在应用。
再次，基于密度泛函理论的第一性原理方法，系统的研究了过渡金属(TM=Cr~(2+), Mn~(2+), Fe~(2+), Co~(2+)和Ni~(2+))掺杂ZnS体系（TM:ZnS）的形成能、电子结构和光学性质。结果表明，TM掺杂后六角和立方结构的ZnS具有相同的稳定性，所以它们可以共存于TM掺杂ZnS体系里。特别的，TM=Cr~(2+), Ni~(2+)和Fe~(2+)掺杂六角ZnS体系后，获得了一个半满的中间带（IB），而TM=Mn~(2+)和Co~(2+)时却没有。由于费米能级处存在完全的自旋极化中间带，所以在红外、可见光和紫外区域得到了额外的吸收谱。
最后，使用Heyd-Scuseria-Ernzerhof杂化泛函交换关联势和自旋极化计算，我们研究了氮和空位（NV）掺杂氢化的金刚石纳米线的电子结构和光性质。结果表明晶格常数和带隙随着纳米线截面积的增加而减小。由于NV的掺入，强的局域缺陷态导致自发的自旋极化和局域磁矩的形成，这主要是因为C2p轨道的洪特能（Hund energy）与TM的3d轨道接近从而产生强的自旋极化。掺杂体系的自旋极化态在室温以上稳定存在，这和实验的观测是一致的。此外，我们还计算了掺杂体系的折射率和吸收谱。发现小截面积的金刚石纳米线折射率接近1.0，这就意味着这类纳米线的单光子发射的收集效率比截面积大的纳米线高。同时，我们还观测到了吸收边的红移，其主要原因是中间带在C2p轨道的价带和导带之间的跃迁。特别是在可见光范围发现了强的吸收，这表明NV掺杂体系能够在光化学方面有潜在的应用。
It is well known that the laser crystals are fundamental matters for the laserdevices, which are formed by the laser hosts and the doped metal ions. The physicaland chemical properties of laser crystals depend mainly on laser hosts, while thespectral characteristics depend on energy levels of the metal ions. Although thedensity functional theory is not yet accurate to calculate the f electron of rare earthmetal ions, it has been developed to be suitable for transition metal doped laser hostssystem. Due to the fact that there are no shielding electrons outside the3d electrons oftransition metal, they are impacted by the lattice field directly. Thus, their leveldistribution properties are remarkably different from that of free ion. In this thesis, thegeometries, formation energy, electronic structures and optical properties of transitionmetal (TM) doped MgF_2, Al_2O_3, ZnS and diamond nanowires systems are studied byusing first-principles techniques.The main works of this thesis are organized asfollows:
Firstly, based on the density functional theory, the geometries, electricalstructures and optical properties of Co~(2+)-doped MgF_2system (Co~(2+):MgF_2) are studiedby using first-principles plane-wave approach. With increasing Co~(2+)-doping, atetragonal-rhombic structural transition is obtained in Co~(2+):MgF_2. The band gapdecreases with increasing Co~(2+)-doping, and a semiconductor-conductor transition isobserved. Also, the calculations show that the static dielectric constant and theabsorption coefficient can be remarkably modulated by Co~(2+)-doping, indicating thepotential applications of Co~(2+): MgF_2optical system.
Secondly, the geometric and electronic structures of Ti~(3+)doped α-Al_2O_3system(Ti~(3+):α-Al_2O_3) are calculated by using the first-principles method. Due to Ti~(3+)-doping,bond lengths and bond angles in the local geometries are both distorted, from which atrigonal-triclinic structural transition may be expected. With increasing Ti~(3+)-doping,an insulator-semimetal transition is observed in the Ti~(3+):α-Al_2O_3system, mainly dueto a complete spin polarization of electrons at the Fermi level. The dielectric functionand absorption edge are further calculated. It is found that the absorption edge isdecreased and is much lower than that of pure Al_2O_3crystal, which is in goodagreement with the experiment. The results indicate the potential applications ofTi~(3+):α-Al_2O_3optical system. Moreover, the geometries, electrical structures, Milliken population and optical properties of Mg and Ti~(3+)co-doped α-Al_2O_3system((Mg~(2+),Ti~(3+)):α-Al_2O_3) are studied by using first-principles. The result shows that, withincreasing Mg and Ti~(3+)co-doping, the lattice parameter increases, but the band gapdecreases. Also, the calculations show that the imaginary parts of dielectric functionand the absorption coefficient can be remarkably modulated by Mg and Ti co-doping,indicating the potential applications of (Mg~(2+),Ti~(3+)):α-Al_2O_3optical system.
Thirdly, the formation energies, electronic structures and optical properties ofTM:ZnS systems (TM=Cr~(2+), Mn~(2+), Fe~(2+), Co~(2+)and Ni~(2+)) are investigated by using firstprinciples method. It is found that the wurtzite and zinc blende structures almost havethe same stability and thus can coexist in the TM:ZnS system. From the wurtziteTM:ZnS, especially, a partially filled intermediate band (IB) is obtained whenTM=Cr~(2+), Ni~(2+)and Fe~(2+), while it is absent for TM=Mn~(2+)and Co~(2+). The additionalabsorptions are realized in infrared, visible and ultraviolet (UV) regions, due to thecompletely spin-polarized IB at Fermi level. The results are very useful for thedesigns and applications of TM:ZnS opto-electronics devices such as solar-cellprototype.
Finally, by using the advanced Heyd-Scuseria-Ernzerhof hybridexchange-correlation and spin-polarization, we investigate the electronic structuresand optical properties of the hydrogenated diamond nanowires (DNW) systems withnitrogen-vacancy (NV) centers. It is shown that the lattice constants and band gaps ofthe hydrogenated DNW decrease with its cross-sectional area. In the presence of NVdoping, the strong localization of defect states results in spontaneous spin polarizationand local moment formation, which are mainly due to C2p orbitals with Hund energyclose to that of transition metal atoms. The spin polarized state of the doped systemshould be stable above room temperature, consistent with the previous experimentalreport. The refractive index and absorption coefficients are further calculated. It isfound that the refractive index for the smaller cross section areas is closer to1.0, thusmeaning the higher collection efficiency of single-photon emission in the thinnerDNW. A red-shift of optical adsorption edge is observed, basically due to theintraband transition of the spin polarized C2p orbitals’ valence bands and theconduction bands. In particular, a strong absorption in the visible-light region is found,suggesting that the NV-doped diamond nanowire systems could be a potentialcandidate for photoelectrochemical application.
首先，基于密度泛函理论的第一性原理，计算了Co~(2+)掺杂MgF_2晶体的几何结构、电子结构和光学性质。结果表明，Co~(2+)掺杂导致MgF_2晶体结构畸变，可能发生一种类四方和斜方型结构相变。由于Co~(2+)原子的加入，体系的禁带宽度减小，可观察到半导体-金属性转变。计算也表明，Co~(2+)掺杂对静态介电常数和光吸收系数有重要调制作用。
其次，基于第一性原理方法计算了Ti~(3+)掺杂α-Al_2O_3体系(Ti~(3+):α-Al_2O_3)的几何和电子结构。由于Ti~(3+)的掺入，局部的键长和键角发生畸变，可能导致一种三方-三斜型的结构相变。随着Ti~(3+)掺杂的增加，在Ti~(3+):α-Al_2O_3体系中可观察到绝缘体-半金属的转变，这是因为费米面上存在完全自旋极化态。进一步计算了介电函数和吸收边，发现与纯Al_2O_3其相比掺杂后吸收边明显降低，这和实验有很好的相符。同时我们研究了Mg~(2+)、Ti~(3+)共掺Al_2O_3晶体（（Mg~(2+)，Ti~(3+)）:Al_2O_3）的优化几何结构、电子结构、Milliken电荷分布和光学性质。结果表明，Mg~(2+)、Ti~(3+)共掺导致(Mg~(2+),Ti~(3+)):Al_2O_3晶体的晶格常数相应增大，体系的禁带宽度相应减小。特别的是，它表明Mg~(2+)、Ti~(3+)共掺对介电函数虚部和光吸收系数有显著调制作用，所得结果与最近实验测量很好地相符。相关工作揭示了Mg~(2+)、Ti~(3+)共掺Al_2O_3体系在光学元器件方面的潜在应用。
再次，基于密度泛函理论的第一性原理方法，系统的研究了过渡金属(TM=Cr~(2+), Mn~(2+), Fe~(2+), Co~(2+)和Ni~(2+))掺杂ZnS体系（TM:ZnS）的形成能、电子结构和光学性质。结果表明，TM掺杂后六角和立方结构的ZnS具有相同的稳定性，所以它们可以共存于TM掺杂ZnS体系里。特别的，TM=Cr~(2+), Ni~(2+)和Fe~(2+)掺杂六角ZnS体系后，获得了一个半满的中间带（IB），而TM=Mn~(2+)和Co~(2+)时却没有。由于费米能级处存在完全的自旋极化中间带，所以在红外、可见光和紫外区域得到了额外的吸收谱。
最后，使用Heyd-Scuseria-Ernzerhof杂化泛函交换关联势和自旋极化计算，我们研究了氮和空位（NV）掺杂氢化的金刚石纳米线的电子结构和光性质。结果表明晶格常数和带隙随着纳米线截面积的增加而减小。由于NV的掺入，强的局域缺陷态导致自发的自旋极化和局域磁矩的形成，这主要是因为C2p轨道的洪特能（Hund energy）与TM的3d轨道接近从而产生强的自旋极化。掺杂体系的自旋极化态在室温以上稳定存在，这和实验的观测是一致的。此外，我们还计算了掺杂体系的折射率和吸收谱。发现小截面积的金刚石纳米线折射率接近1.0，这就意味着这类纳米线的单光子发射的收集效率比截面积大的纳米线高。同时，我们还观测到了吸收边的红移，其主要原因是中间带在C2p轨道的价带和导带之间的跃迁。特别是在可见光范围发现了强的吸收，这表明NV掺杂体系能够在光化学方面有潜在的应用。
It is well known that the laser crystals are fundamental matters for the laserdevices, which are formed by the laser hosts and the doped metal ions. The physicaland chemical properties of laser crystals depend mainly on laser hosts, while thespectral characteristics depend on energy levels of the metal ions. Although thedensity functional theory is not yet accurate to calculate the f electron of rare earthmetal ions, it has been developed to be suitable for transition metal doped laser hostssystem. Due to the fact that there are no shielding electrons outside the3d electrons oftransition metal, they are impacted by the lattice field directly. Thus, their leveldistribution properties are remarkably different from that of free ion. In this thesis, thegeometries, formation energy, electronic structures and optical properties of transitionmetal (TM) doped MgF_2, Al_2O_3, ZnS and diamond nanowires systems are studied byusing first-principles techniques.The main works of this thesis are organized asfollows:
Firstly, based on the density functional theory, the geometries, electricalstructures and optical properties of Co~(2+)-doped MgF_2system (Co~(2+):MgF_2) are studiedby using first-principles plane-wave approach. With increasing Co~(2+)-doping, atetragonal-rhombic structural transition is obtained in Co~(2+):MgF_2. The band gapdecreases with increasing Co~(2+)-doping, and a semiconductor-conductor transition isobserved. Also, the calculations show that the static dielectric constant and theabsorption coefficient can be remarkably modulated by Co~(2+)-doping, indicating thepotential applications of Co~(2+): MgF_2optical system.
Secondly, the geometric and electronic structures of Ti~(3+)doped α-Al_2O_3system(Ti~(3+):α-Al_2O_3) are calculated by using the first-principles method. Due to Ti~(3+)-doping,bond lengths and bond angles in the local geometries are both distorted, from which atrigonal-triclinic structural transition may be expected. With increasing Ti~(3+)-doping,an insulator-semimetal transition is observed in the Ti~(3+):α-Al_2O_3system, mainly dueto a complete spin polarization of electrons at the Fermi level. The dielectric functionand absorption edge are further calculated. It is found that the absorption edge isdecreased and is much lower than that of pure Al_2O_3crystal, which is in goodagreement with the experiment. The results indicate the potential applications ofTi~(3+):α-Al_2O_3optical system. Moreover, the geometries, electrical structures, Milliken population and optical properties of Mg and Ti~(3+)co-doped α-Al_2O_3system((Mg~(2+),Ti~(3+)):α-Al_2O_3) are studied by using first-principles. The result shows that, withincreasing Mg and Ti~(3+)co-doping, the lattice parameter increases, but the band gapdecreases. Also, the calculations show that the imaginary parts of dielectric functionand the absorption coefficient can be remarkably modulated by Mg and Ti co-doping,indicating the potential applications of (Mg~(2+),Ti~(3+)):α-Al_2O_3optical system.
Thirdly, the formation energies, electronic structures and optical properties ofTM:ZnS systems (TM=Cr~(2+), Mn~(2+), Fe~(2+), Co~(2+)and Ni~(2+)) are investigated by using firstprinciples method. It is found that the wurtzite and zinc blende structures almost havethe same stability and thus can coexist in the TM:ZnS system. From the wurtziteTM:ZnS, especially, a partially filled intermediate band (IB) is obtained whenTM=Cr~(2+), Ni~(2+)and Fe~(2+), while it is absent for TM=Mn~(2+)and Co~(2+). The additionalabsorptions are realized in infrared, visible and ultraviolet (UV) regions, due to thecompletely spin-polarized IB at Fermi level. The results are very useful for thedesigns and applications of TM:ZnS opto-electronics devices such as solar-cellprototype.
Finally, by using the advanced Heyd-Scuseria-Ernzerhof hybridexchange-correlation and spin-polarization, we investigate the electronic structuresand optical properties of the hydrogenated diamond nanowires (DNW) systems withnitrogen-vacancy (NV) centers. It is shown that the lattice constants and band gaps ofthe hydrogenated DNW decrease with its cross-sectional area. In the presence of NVdoping, the strong localization of defect states results in spontaneous spin polarizationand local moment formation, which are mainly due to C2p orbitals with Hund energyclose to that of transition metal atoms. The spin polarized state of the doped systemshould be stable above room temperature, consistent with the previous experimentalreport. The refractive index and absorption coefficients are further calculated. It isfound that the refractive index for the smaller cross section areas is closer to1.0, thusmeaning the higher collection efficiency of single-photon emission in the thinnerDNW. A red-shift of optical adsorption edge is observed, basically due to theintraband transition of the spin polarized C2p orbitals’ valence bands and theconduction bands. In particular, a strong absorption in the visible-light region is found,suggesting that the NV-doped diamond nanowire systems could be a potentialcandidate for photoelectrochemical application.
引文
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