CoSi合金的磁性和光学性质的第一性原理研究

采用第一性原理的局域自旋密度近似和在位库伦能修正(LSDA+U)的计算方法,结合广义梯度近似下的赝势平面波方法,计算了CoSi合金的磁性和光学性质。计算结果显示在费米能级附近,CoSi合金的上自旋能级与下自旋能级相互交叠,出现了明显的自旋极化现象,并且自旋态密度都穿过费米能级,表明CoSi合金具有金属特征。磁性计算结果表明CoSi合金具有铁磁性,磁性主要来源于Co原子3d轨道电子的贡献。特别是采用LSDA+U修正方法发现,当位库伦修正值增加到6.6eV时,CoSi合金体系的几何参数与实验值完全吻合,表明位库仑能U值的大小对CoSi合金的原子磁矩以及磁性原子的能级分布影响较大。同时,光学吸收谱计算结果表明,随着位库仑能U值的增大,CoSi合金的吸收峰在低能区发生红移,在高能区发生蓝移。以上结果表明,CoSi合金是一种很好的磁光导电材料。     

掺杂β-FeSi2的电子结构及光学性质的第一性原理研究

采用基于密度泛函理论的赝势平面波方法,对掺入Mn,Cr,Co,Ni的β-FeSi2的几何结构、能带结构和光学性质进行了研究.计算结果表明:(1)杂质的掺入改变了晶胞体积及原子位置,掺杂足调制材料电子结构的有效方式;(2)系统总能量的计算表明Mn掺杂时倾向于置换Fel位的Fe原子,而Cr,Co,Ni倾向于取代Fell位的Fe原子;能带结构的计算表明掺Mn,Cr使得β-FeSi2的费米面向价带移动,形成了P型半导体;而掺Co,Ni则使得β-FeSi2的费米面向导带移动,形成了n型半导体;(3)杂质原子的掺入在费米面附近提供了大量的载流子,改变了电子在带间的跃迁,对β-FeSi2的光学性质造成影响.     

掺杂β-FeSi2的电子结构及光学性质的第一性原理研究

采用基于密度泛函理论的赝势平面波方法,对掺入Mn,Cr,Co,Ni的β-FeSi2的几何结构、能带结构和光学性质进行了研究.计算结果表明:(1)杂质的掺入改变了晶胞体积及原子位置,掺杂足调制材料电子结构的有效方式;(2)系统总能量的计算表明Mn掺杂时倾向于置换Fel位的Fe原子,而Cr,Co,Ni倾向于取代Fell位的Fe原子;能带结构的计算表明掺Mn,Cr使得β-FeSi2的费米面向价带移动,形成了P型半导体;而掺Co,Ni则使得β-FeSi2的费米面向导带移动,形成了n型半导体;(3)杂质原子的掺入在费米面附近提供了大量的载流子,改变了电子在带间的跃迁,对β-FeSi2的光学性质造成影响.     

不同浓度Ti掺杂Ca2Si电子结构及光学性质的研究

采用第一性原理方法计算不同Ti含量Ca_2Si的几何结构、能带结构、电子态密度及光学性质。几何结构和电子结构的计算结果表明,Ti掺杂使Ca_2Si的晶格常数a增大,b、c减小,晶胞体积减小。Ca_(2-x)Ti_xSi的带隙变宽,其中掺杂浓度为4.2%时带隙最大为0.55 eV,费米面进入导带,导电类型为n型。Ti的掺入削弱了Ca的3d态电子贡献,费米能级附近电子态密度仍主要由Ca-3d态电子贡献。光学性质的计算结果表明,Ti掺入后介电函数虚部、吸收系数向低能端偏移,光学跃迁强度减弱,反射率在E=0 eV处增大。     

S掺杂纤锌矿ZnO的光催化性质的第一性原理研究

利用基于密度泛函理论的第一性原理,研究了硫(S)掺杂纤锌矿氧化锌(ZnO)的能带结构、态密度和光学性质。结果表明:掺杂后晶格畸变,晶格常数随着掺杂量的增加而增大;S原子掺杂减小了能带间隙,提高了电子跃迁的概率;进一步的光学性质计算发现,S掺杂后吸收谱出现红移,且吸收谱峰值随掺杂量的增加而增大,提高了可见光和紫外光区域的光吸收。     

Al掺杂半导体Mg2Si薄膜的制备及光学带隙研究

用磁控溅射方法在Si衬底上制备了Al掺杂Mg2Si薄膜,通过X射线衍射仪(XRD)、扫描电镜(SEM)、原子力显微镜(AFM)和分光光度计研究了掺杂含量对Mg2Si薄膜组分、表面形貌、粗糙度及光学带隙值的影响,XRD结果表明随着Al掺杂量的增加, Mg2Si衍射峰先增强后减弱. SEM及AFM的结果表明随掺杂量的增加,结晶度先增加后降低,晶粒尺寸减小,粗糙度先增加后降低.得到掺杂后薄膜间接跃迁带隙范围为0.423～0.495 eV,直接跃迁带隙范围为0.72～0.748 eV,掺杂前薄膜间接跃迁带隙和直接跃迁带隙分别为0.53 eV、0.833 eV.     

Tc-P共掺杂单层MoS2光电特性的第一性原理计算

采用第一性原理的赝势平面波方法,对比研究了未掺杂和掺杂过渡金属Tc、非金属P及Tc-P共掺杂的单层MoS2的电子结构和光学性质.计算结果表明:掺杂改变了费米面附近的电子结构,使得导带向低能方向偏移,并且带隙由K点转化为Γ点,形成Γ点的直接带隙半导体.掺杂P使带隙值变小,形成p型半导体;掺杂Tc使带隙变宽,形成n型半导体;Tc-P共掺杂,由于p型和n型半导体相互调制,使得单层MoS2转变为性能更优的本征半导体;掺杂使光跃迁强度减小,且向低能方向偏移.     

锐钛矿相TiO2电子结构和光学性质的第一性原理计算

采用第一性原理平面波超软赝势方法计算了锐钛矿相TiO2的电子结构和光学性质,并从理论上分析了它们之间的关系.利用精确计算的能带结构和态密度分析了电子带间跃迁占主导地位的锐钛矿相TiO2的介电函数、复折射率、反射率和吸收系数,理论计算得到的结果与实验测量结果基本一致.结果表明锐钛矿相TiO2在E//c和E上c两个极化方向上具有明显的光学各向异性,为锐钛矿相TiO2的应用提供了理论依据.     

锐钛矿相TiO2电子结构和光学性质的第一性原理计算

采用第一性原理平面波超软赝势方法计算了锐钛矿相TiO2的电子结构和光学性质,并从理论上分析了它们之间的关系.利用精确计算的能带结构和态密度分析了电子带间跃迁占主导地位的锐钛矿相TiO2的介电函数、复折射率、反射率和吸收系数,理论计算得到的结果与实验测量结果基本一致.结果表明锐钛矿相TiO2在E//c和E上c两个极化方向上具有明显的光学各向异性,为锐钛矿相TiO2的应用提供了理论依据.     

Sb掺杂ZnO电子结构和光学性质

为了研究ZnO掺Sb后电子结构和光学性质的变化,采用基于密度泛函理论对纯净ZnO和Sb掺杂ZnO两种结构进行第一性原理的计算。计算结果表明：随着Sb的掺入,体系的晶格常数变大,键长增加,体积变大,系统总能增大。能带中价带和导带数目明显变密,费米能级进入导带,体系逐渐呈金属性,带隙明显展宽。在光学性质方面,主吸收峰的左边出现了新的吸收峰,是由导带上的Zn-4s和Sb-5p轨道杂化电子跃迁所致;同时介电函数虚部波峰发生一定程度的升高,实部静态介电常数也明显增大。     

锗硅纳米晶材料光学性质的第一性原理研究

为了研究锗硅纳米镶嵌结构的光学性质与晶粒尺寸之间的关系,采用基于第一性原理局域密度泛函理论的平面波近似方法对SiO2基质中的不同纳米晶粒模型进行了模拟计算,并分析了其能带结构、态密度和光学性质。结果表明,锗晶结构和硅晶结构分别在费米能级以上3.3eV及4.3eV附近引入中间能级;微小尺寸晶粒的光吸收边随晶粒尺寸的增大先红移后蓝移。本文关于锗硅纳米晶结构的可见光发射来自界面处缺陷的说法具有较高的可信度。镶嵌于SiO2基质中的锗纳米晶和硅纳米晶存在适用量子限制模型的最小尺寸限。这些结论为改进材料的光学性能和深入研究纳米镶嵌材料的发光机理提供了一定的依据。     

The Influence of Grain Boundary Scattering on Thermoelectric Properties of Mg2Si and Mg2Si0.8Sn0.2

The temperature dependences of the Seebeck coefficient, and electrical and thermal conductivities of bulk hot-pressed Sb-doped n-type Mg₂Si and Mg₂Si_0.8Sn_0.2 samples were measured in the temperature range from 300 K to 850 K together with the Hall coefficients at room temperature. The features of the complex band structure and scattering mechanisms were analyzed based on experimental data within the relaxation-time approximation. Based on the obtained model parameters, the possibility of improvement of the thermoelectric figure of merit due to nanostructuring and grain boundary scattering was theoretically analyzed for both Mg₂Si and the solid solution.     

溶胶-凝胶法制备Co掺杂ZnO纳米粉体光学性能

以六水硝酸锌、乙二醇甲醚、硝酸钴为原料,乙醇胺为稳定剂,利用溶胶-凝胶法成功地制备了掺杂Co离子的氧化锌(ZnO)纳米粉体,研究了过渡金属离子Co的掺杂浓度和热处理温度对ZnO的晶体结构、形貌、光致发光等性能的影响。结果表明,合成的粉体ZnO纤锌矿结构,粒径大小约(15~20)nm,且随热处理温度的增加衍射峰强度逐渐增加,粒度逐渐增大,并在(101)面择优生长。光致发光(PL)谱显示,在紫外-可见光区具有很强的发光峰,随热处理温度和掺杂浓度的不同而发生变化,Zn离子与掺杂的Co离子的摩尔比为100∶2,500℃热处理时发光峰强度最高。     

基于第一性原理的Ga-Eu共掺ZnO光电性质的研究

采用基于密度泛函理论的第一性原理方法,分析了Ga-Eu共掺杂ZnO(GEZO)结构的能带结构、态密度、马利肯布居分布以及光学性质。结果表明,计算得到的晶格常数及带隙与实验值一致。Ga,Eu的掺入贡献了导电载流子,使体系的电导率增强。费米能级进入导带,呈现n型导电。从态密度中可知费米能级处出现了由Eu的4f态引入的杂质带,Ga也在导带底处贡献了4p和4s态。原子和键的平均马利肯布居分布表明,Ga,Eu原子的掺入增强了键的离子性。光学性质方面,Ga,Eu的掺入使得介电函数实部和虚部的峰位向低能区转移,吸收率和反射率在可见光区均有提高。     

Solid-State Synthesis and Thermoelectric Properties of Al-Doped Mg2Si

The electronic transport and thermoelectric properties of Al-doped Mg₂Si (Mg₂Si:Al _m , m?=?0, 0.005, 0.01, 0.02, 0.03) compounds prepared by solid-state synthesis were examined. Mg₂Si was synthesized by solid-state reaction (SSR) at 773?K for 6?h, and Al-doped Mg₂Si powders were obtained by mechanical alloying (MA) for 24?h. Mg₂Si:Al _m were fully consolidated by hot pressing (HP) at 1073?K for 1?h, and all samples showed n-type conduction, indicating that the electrical conduction is due mainly to electrons. The electrical conductivity increased significantly with increasing Al doping content, and the absolute value of the Seebeck coefficient decreased due to the significant increase in electron concentration from 10¹⁶ cm^?3 to 10¹⁹ cm^?3 by Al doping. The thermal conductivity was increased slightly by Al doping, but was not changed significantly by the Al doping content due to the much larger contribution of lattice thermal conductivity over electronic thermal conductivity. Mg₂Si:Al_0.02 showed a maximum thermoelectric figure of merit of 0.47 at 823?K.     

Solid-State Synthesis and Thermoelectric Properties of Sb-Doped Mg2Si Materials

Sb-doped magnesium silicide compounds have been prepared through ball milling and solid-state reaction. Materials produced were near-stoichiometric. The structural modifications have been studied with powder x-ray diffraction. Highly dense pellets of Mg₂Si_1?x Sb _x (0 ≤ x ≤ 0.04) were fabricated via hot pressing and studied in terms of Seebeck coefficient, electrical and thermal conductivity, and free carrier concentration as a function of Sb concentration. Their thermoelectric performance in the high temperature range is presented, and the maximum value of the dimensionless figure of merit was found to be 0.46 at 810 K, for the Mg₂Si_0.915Sb_0.015 member.     

Effect of Biaxial Strain on Electronic and Thermoelectric Properties of Mg2Si

The electronic and thermoelectric properties of biaxially strained magnesium silicide Mg₂Si are analyzed by means of first-principle calculations and semiclassical Boltzmann theory. Electron and hole doping are examined for different doping concentrations and temperatures. Under strain the degeneracy of the electronic orbitals near the band edges is removed, the orbital bands are warped, and the energy gap closes up. These characteristics are rationalized in the light of the electron density transfers upon strain. The electrical conductivity increases with the biaxial strain, whereas neither the Seebeck coefficient nor the power factor (PF) follow this trend. Detailed analysis of the evolution of these thermoelectric properties is given in terms of the in-plane and cross-plane components. Interestingly, the maximum value of the PF is shifted towards lower temperatures when increasingly intensive strain is applied.     

Effect of Synthesis and Sintering Conditions on the Thermoelectric Properties of n-Doped Mg2Si

Magnesium silicide (Mg₂Si)-based alloys are promising candidates for thermoelectric (TE) energy conversion in the middle–high temperature range. The detrimental effect of the presence of MgO on the TE properties of Mg₂Si based materials is widely known. For this reason, the conditions used for synthesis and sintering were optimized to limit oxygen contamination. The effect of Bi doping on the TE performance of dense Mg₂Si materials was also investigated. Synthesis was performed by ball milling in an inert atmosphere starting from commercial Mg₂Si powder and Bi powder. The samples were consolidated, by spark plasma sintering, to a density >95%. The morphology, and the composition and crystal structure of samples were characterized by field-emission scanning electronic microscopy and x-ray diffraction, respectively. Moreover, determination of Seebeck coefficients and measurement of electrical and thermal conductivity were performed for all the samples. Mg₂Si with 0.1 mol% Bi doping had a ZT value of 0.81, indicative of the potential of this method for fabrication of n-type bulk material with good TE performance.     

本征无序硅的光学性质(英文)

We have studied the intrinsic disorder structure of a amorphous silicon surface layer formed by ultra high dose ion-implantation using Raman Spectroscopy and Ellipsometric Spectroscopy. The Raman spectrum shows that the blunt peak at about 480cm-1 becomes wider with the increase of dose while the peak 520cm-1 disappeared completely. We think after long range order has disappeared in the surface layer because of the high dose implantation, further higher dose implatation will cause the change of the short range order, which results mainly from the angle distortion of tetrahedral. With the increase of dose the angle distortion △θ, derived from the measurement of Raman HMW (half maximum width), is growing larger until it reaches the maximum △θmax. The shape of ε2(λ) spectrum and the optical energy gap have a close relationship with the angle distortion. The peak E2 at 4.25eV of the ε2(λ) spectrum disappeared whereas the peak E1 at 3.4eV related to bond direction of tetrahedral remain unchanged to some extent but becomes wider with the increase of dose just as the 480cm-1 Raman peak. A still higher dose of implantation will give rise to self-annealing phenomenon. Using the concept of "disorder saturation state", we have explained the experimental results successfully from the energy point of view.