过渡金属掺杂GaN的电子结构和光学性质理论研究

采用基于密度泛函理论的第一性原理平面波赝势法计算不同过渡金属(V,Cr,Mn,Fe,Co,Ni)掺杂Ga N的电子结构及光学性质,分析掺杂对电子结构及光学性质的影响.结果表明,过渡金属掺杂在Ga N的禁带中引入杂质能带,除掺Fe体系外其它掺杂体系都表现为半金属性.除掺Fe和Ni体系在低能区没有出现光吸收外,其它体系均在低能区杂质能级处出现光吸收.     

Co和Mn共掺杂ZnO电子结构和光学性质的第一性原理研究

采用基于密度泛函理论的总体能量平面波超软赝势方法，结合广义梯度近似，对未掺杂ZnO与Co和Mn共掺杂ZnO的32原子超原胞体系进行了几何结构优化，计算了纤锌矿结构ZnO与Co和Mn共掺杂ZnO的能带结构、电子态密度和光学性质，并进行了详细的分析.计算结果表明，相对于未掺杂ZnO，Co和Mn共掺杂ZnO的禁带宽度有所减小，对紫外-可见光的吸收能力明显增强. 关键词： ZnO 第一性原理 电子结构 光学性质     

Fe和Ni共掺杂ZnO的电子结构和光学性质

基于密度泛函理论的第一性原理研究Fe，Ni单掺杂和(Fe，Ni)共掺杂纤锌矿型ZnO的能带结构、电子态密度分布、介电函数、光学吸收系数，分析了掺杂后电子结构与光学性质的变化.计算结果表明：掺杂体系的费米能级附近电子态密度主要来源于Fe 3d，Ni 3d态电子的贡献；与纯净ZnO相比，Fe，Ni单掺杂和(Fe，Ni)共掺杂ZnO的介电函数虚部均在0.46eV左右出现了一个新峰；Fe，Ni单掺杂和共掺杂ZnO的吸收光谱均发生明显的红移，并都在1.3eV处出现较强吸收峰.结合他人的计算和实验结果，给出了定性的讨 关键词： 氧化锌 掺杂 第一性原理 光学性质     

TM掺杂的Ⅲ-Ⅴ族稀磁半导体电磁性质的第一原理计算

使用基于自旋局域密度泛函理论的第一性原理方法对3d过渡金属(TM=V，Cr，Mn，Fe，Co和Ni)掺杂的Ⅲ-Ⅴ族半导体(GaAs和GaP)的电磁性质进行了计算.结果发现：用V，Cr和Mn掺杂时体系将出现铁磁状态，而Fe掺杂时将出现反铁磁状态，Co和Ni掺杂时，其磁性则不稳定.其中，Cr掺杂的GaAs和GaP将可能是具有较高居里温度的稀磁半导体(DMS).在这些DMS系统中，V离子的磁矩大于理论期待值，Fe，Co和Ni离子的磁矩小于理论期待值，Cr和Mn离子的磁矩与期待值的差距取决于晶体的对称性以及磁性离子的能带分布.此外，使用Si和Mn共同对Ⅲ-Ⅴ族半导体进行掺杂，将有利于DMS表现为铁磁状态，并可以使体系的T_C进一步提高. 关键词： 稀磁半导体 过渡金属 掺杂 共掺杂     

过渡金属掺杂ZnO的电子结构和光学性质

利用基于密度泛涵理论的超软赝势法(USPP)，结合局域密度近似(LDA)，对过渡族金属离子掺杂的纤锌矿型ZnO做第一性原理计算，得到了它的平衡晶格常数、结合能、电子态密度分布、能带结构、介电函数、光学吸收系数等性质，详细讨论了掺杂后ZnO化合物的电子结构及成键情况，并结合实验结果定性分析了掺杂后光学性质的变化. 关键词： 氧化锌 掺杂 第一性原理 光学性质     

Cr、Mn、Co、Ni掺杂对Al13Fe4相稳定性和力学性能影响的第一性原理研

采用基于密度泛函理论的第一性原理计算方法,系统地研究了不同掺杂浓度下过渡族元素Cr、Mn、Co、Ni在Al13Fe4相中的占位情况、结构稳定性和机械性能. 计算得到所有的Al13(Fe24-xMx) (M=Cr、Mn、Co、Ni;X=1,2,4)相都具有良好的热力学稳定性和机械稳定性. 相同掺杂浓度化合物的形成焓按如下顺序减小：Al78(Fe24-xCrx) > Al78(Fe24-xMnx) > Al13Fe4 > Al78(Fe24-xNix) > Al78(Fe24-xCox).形成焓的降低增加了Al13Fe4相成核驱动力,Co和Ni有利于促进Al-Fe合金中Al13Fe4相形核,细化Al13Fe4相. 过渡族元素可以改善金属间化合物的脆性,增强塑性变形能力. 并且随着掺杂浓度的增加,过渡族元素的加入对脆性的改善呈先增大后减小的趋势.     

过渡金属与碳共掺ZnO磁光学性质的第一性原理研究

采用密度泛函理论第一性原理超软赝势的方法,计算了过渡金属与C共掺杂ZnO的磁学和光学性质. 计算结果表明,共掺杂均导致费米能级发生移动,掺杂体系共价性强弱发生变化,且共掺杂更有利于高居里温度铁磁性半导体的实现;为了进一步分析掺杂体系的磁学性质,研究了其铁磁态与反铁磁态的能量差、空间电荷和自旋密度分布．各种类型掺杂体系在高能区的光学性质与纯净ZnO几乎一致,而在低能区却存在较大差异,结合电子结构定性解释了光学性质的变化.     

原子替位掺杂对单层Janus WSeTe电子结构的影响

基于第一性原理计算系统地研究了氮族、卤族和3d过渡金属元素(Ti, V, Cr, Mn, Fe, Co)替位掺杂对单层Janus过渡金属硫族化合物WSeTe电子结构的影响.通过对能带结构、电荷转移以及磁性的分析,发现氮(卤)族原子替位掺杂单层WSeTe会发生本征半导体-p (n)型半导体的转变, Ti, V原子替位掺杂单层WSeTe会发生半导体-金属的转变.由于电荷转移以及氮族原子掺杂时价带顶的能带杂化现象,卤族和氮族非金属元素掺杂时价带顶G点附近的Rashba自旋劈裂强度在同一主族随着掺杂原子原子序数的增大而增大. 3d过渡金属元素掺杂会产生能谷极化和磁性,其中Cr, Mn原子替位掺杂会产生高于100 meV的能谷极化,并且Cr,Mn, Fe元素掺杂在禁带中引入了电子自旋完全极化的杂质能级.研究结果对系统地理解单层WSeTe掺杂模型的性质具有重要意义,可以为基于单层WSeTe的电子器件设计提供理论参考.     

Co和Mn共掺杂ZnO铁磁性的第一性原理

基于密度泛函理论(DFT)的总体能量平面波超软赝势方法,结合广义梯度近似(GGA),对Co单独掺杂ZnO和(Co,Mn)共掺杂ZnO的32原子超原胞体系进行了几何结构优化,计算了纤锌矿结构ZnO、Co-ZnO及(Co,Mn)共掺杂ZnO的能带结构、电子态密度,并对此进行了详细的分析。计算结果表明,ZnO中单独掺杂Co元素显示出铁磁性行为,Mn的引入减弱了Co-ZnO的铁磁性。     

W-Cu共掺杂ZnO电子结构和光学性质

采用了基于密度泛函理论(DFT)的第一性原理平面波超软赝势方法,计算了本征ZnO, W单掺杂ZnO, Cu单掺杂ZnO,以及W-Cu共掺杂ZnO电子结构和光学性质.计算结果表明:W掺杂属于n型掺杂, Cu掺杂属于p型掺杂,单掺杂均可以提高ZnO的载流子浓度,从而改善ZnO的导电性. W-Cu共掺杂时ZnO进入简并状态,呈现金属性质.三种掺杂ZnO的吸收光谱均发生红移,其中W-Cu共掺杂时, ZnO对太阳光谱的吸收效果最好.     

Cu-Fe共掺杂ZnO电子结构与光学性质的第一性原理计算研究

基于密度泛函理论的第一性原理平面波超软赝势方法,计算了本征ZnO,Cu、Fe单掺杂和Cu-Fe共掺杂ZnO的电子结构和光学性质.计算结果显示:Cu掺杂属于p型掺杂,Fe掺杂属于n型掺杂,单掺杂时Cu-3d态电子和Fe-3d态电子均在禁带形成杂质能级,从而提高ZnO的载流子浓度,改善ZnO的导电性能,而Cu-Fe共掺杂时ZnO半导体进入简并态,呈现金属特性.掺杂后的ZnO介电函数虚部变化主要集中在低能量区域,光谱吸收系数及反射率曲线发生红移,其中本征ZnO对太阳光谱有较好的透射性,Fe单掺杂和Cu-Fe共掺杂ZnO对可见光谱有相似的吸收效果,而Fe单掺杂ZnO对近紫外区域的光谱透射率更小,适用于制备防紫外线薄膜.     

Investigation of impurity phase formation for (ZnO)1−x(TMO)x bulk samples formed by ball milling

Structural, compositional, optical and magnetic properties have been studied for polycrystalline (ZnO)_0.90(TMO)_0.10 bulk samples, where TM (transition metal ions) = Mn, Fe, and Co. The quantitative Rietveld analysis showed relatively higher percentage of impurity (spinel and oxide) phases of about 33.76, 52.38 and 55.61% for Mn, Fe and Co doped ZnO samples, respectively. The de-convolution of XPS spectra indicated the presence of different phases. The appearance of shaking satellites in XPS spectra confirmed the presence of different valence states of dopant ions. The red shift in energy band gap, estimated from reflectance UV-vis spectroscopy, was observed for all TM doped bulk samples. For Mn doping, paramagnetic behavior was obtained while for Co and Fe, weak ferromagnetic behavior was observed at room temperature.     

Effect of strain on the structural and optical properties of Cu-N co-doped ZnO thin films

Polycrystalline ZnO thin films co-doped with Cu and N have been obtained by chemical bath deposition. Introduction of Cu and N causes the change of strained stress in ZnO films, which subsequently affects the structural and optical properties. The dependence of structural and optical properties of the ZnO films on lattice strained stress is investigated by XRD measurement, SEM, PL spectrum, optical reflection and Raman spectrum. The result of photoluminescence of Cu-N co-doped ZnO films indicates that the UV emission peaks shift slightly towards higher energy side with decrease in tensile strain and vise versa. The blue-shift of the absorption edge and up-shift of E2 (high) mode of the films can be observed in the optical reflection and Raman spectra.     

Combined Optical/MCD/ODMR investigations of photochromism in doubly-doped Bi 12 GeO 20

Electron paramagnetic resonance is detected optically via the change of magnetic circular dichroism under microwaves at 35 v GHz. The technique is applied to Bi 12 GeO 20 samples co-doped with vanadium and a second transition metal (Cr, Mn, Co, Cu). The optical and magnetic properties of several paramagnetic defects (V Ge 4+ and Cr Ge 4+ ) are directly correlated. The basic photochromic processes occuring in samples doped with V, Mn, and Mn+V are explained. The V Ge 4+/5+ level is positioned roughly 2.2 v eV above the valence band.     

Optical and electrical properties of undoped and (Mn, Co) co-doped ZnO nanoparticles synthesized by DC thermal plasma method

The undoped and (Mn, Co) co-doped ZnO nanopowders were synthesized through DC thermal plasma method. The pellets of this powder were annealed at 450, 550 and 650 °C for 1 h. Structural, chemical and optical properties of the samples were studied by XRD, SEM, EDX, UV–Vis and PL analysis. XRD spectra showed that all the samples were hexagonal wurtzite structure and as the annealing temperature increases the material becomes purer and more crystalline. It is seen that the optical band gap decreases when the ZnO is doped with manganese and cobalt. Photoluminescence intensity varies with doping because of the increment of oxygen vacancies. DC conductivity studies of the pellets were carried out at different temperatures (25–100 °C) and it was found that the activation energy for the electrical transport is high for (Mn, Co) co-doped ZnO than undoped ZnO.     

3d过渡金属元素掺杂Al12N12纳米线几何结构和电子性能的第一性原理研究

基于密度泛函理论的第一性原理计算方法,系统地研究了不同3d过渡金属元素(Sc、Ti、V、Cr、Mn、Fe、Co和Ni)掺杂Al₁₂N₁₂纳米线的几何结构、稳定性和电子结构.结果表明：所有掺杂体系均是热力学稳定的;掺杂Ni时体系保留了原有的非磁性间接带隙半导体特性;当掺杂其它原子(Sc、Ti、V、Cr、Mn、Fe、Co)时体系仍然保持为半导体,但带隙明显减小.掺杂过渡金属原子对于Al₁₂N₁₂纳米线的电子结构具有明显的调控作用,在能带调控和光电方面有潜在的应用前景.     

Study on the ferromagnetism in Co and N doped ZnO thin films

Present investigation reports the structural, optical and magnetic properties of co-doping of Co and N ions in ZnO samples, prepared by two distinct methods. In the first method, samples are synthesized by Sol–gel technique in which the Co and N are co-doped simultaneously during the growth process itself. In the second case, N ions are implanted in the Co doped ZnO thin films grown by Pulsed Laser Deposition (PLD). Structural studies showed that the nitrogen implantation on Co doped ZnO samples developed compressive stress in the films. X-ray photoelectron spectroscopy confirmed the doping of Co and N in ZnO matrix. In the Resonant Raman scattering multiple LO phonons up to fifth order are observed in the (Co, N) co-doped ZnO. Photoluminescence spectra showed that there is reduction in the bandgap due to the presence of Co in the lattice and also the presence of Zn vacancies in the films. All samples showed ferromagnetic behavior at room temperature. The magnetic moment observed in the implanted films is found to be varied with the different dosages of the implanted N ions. First principle calculations have been carried out to study the possible magnetic interaction in the co-doped system. Present study shows that the ferromagnetic interaction is due to the hybridization between N 2p and Co 3d states in the (Co, N) co-doped ZnO and is very sensitive to the geometrical configurations of dopants and the vacancy in the ZnO host lattice.     

Local structure investigation of (Co,Cu) co-doped ZnO nanocrystals and its correlation with magnetic properties

Pure, Co doped and (Co, Cu) co-doped ZnO nanocrystals have been prepared by wet chemical route at room temperature to investigate the effect of Cu doping in Co doped ZnO nanocrystals . The nanocrystals have initially been characterized by X-ray diffraction, FTIR, Raman, optical absorption and EPR spectroscopy and the results were corroborated with DFT based electronic structure calculations. Magnetic properties of the samples have been investigated by studying their magnetic hysteresis behavior and temperature dependence of susceptibilities. Finally the local structure at the host and dopant sites of the nanocrystals have been investigated by Zn, Co and Cu K edges EXAFS measurements with synchrotron radiation to explain their experimentally observed magnetic properties.