第一性原理研究In,N共掺杂SnO2材料的光电性质

采用全电势线性缀加平面波(FP-LAPW)的方法,基于密度泛函理论第一性原理结合广义梯度近似(GGA),运用Wien2k软件计算了In, N两种元素共掺杂SnO₂材料的电子态密度和光学性质. 研究表明,共掺杂结构在自旋向下和向上两方向上都出现细的局域能级,两者态密度分布不对称;带隙内自旋向下方向上产生局域能级,共掺化合物表现出半金属性;能带结构显示两种共掺杂化合物仍为直接禁带半导体,价带顶随着N浓度的增加发生向低能方向移动,带隙明显增宽;共掺下的介电函数虚部主介电峰只在8.58 eV 关键词： 电子结构 态密度 能带结构 光学性质     

第一性原理研究Fe掺杂SnO2材料的光电性质

采用基于第一性原理的线性缀加平面波(FP-LAPW)方法,研究Fe掺杂SnO₂材料电子结构和光学性质,包括电子态密度、能带结构、介电函数和其他一些光学图谱. 研究结果表明,掺Fe后材料均属于直接跃迁半导体,且呈现半金属性;随掺杂浓度增加,费米能级进入价带,带隙逐渐减小,Fe原子之间耦合作用增强;通过掺杂能够在一定程度上改变成键性质,使其具有金属键性质. 光学谱线(吸收谱、消光系数等)与介电函数虚部谱线相对应,均发生蓝移,各峰值与电子跃迁吸收有关,从理论上指出光学性质和电子结构的内在联系. 关键词： 能带结构 态密度 光学性质 介电函数     

双轴压缩下颗粒物质剪切带的形成与发展

本文采用离散元方法,研究了双轴压缩的颗粒体系在刚性边界约束下,局部剪切带的形成和发展过程,注重分析了细观的体积分数、配位数、颗粒旋转角度等参数以及力链结构形态的演变.并从颗粒体系jamming 相图中J点附近的边壁压强和配位数随体积分数的标度规律出发,分析了剪切带内外的体积分数和配位数的变化.结果表明:剪切带形成于颗粒体系的塑性变形开始阶段,此时体系发生剪胀,颗粒体积分数减小,颗粒体系抵抗旋转的能力降低,开始出现细小剪切带,随着轴向应变的继续,细小剪切带发生连接,最终导致贯穿性优势剪切带形成 关键词： 颗粒物质 力链 双轴压缩 剪切带     

4H-SiC中基面位错发光特性研究

本文利用阴极荧光(CL)和选择性刻蚀的方法对4H-SiC同质外延材料中基面位错的发光特性进行了研究. 结果表明螺型基面位错(B_TSD)和混合型基面位错(B_MD)分别具有绿光和蓝绿光特性,其发光峰分别在530 nm附近和480 nm附近. 从测试结果中还发现B_MD 的发光位较B_TSD有所蓝移,分析认为B_TSD位错芯附近原子沿伯格斯 关键词： 4H-SiC 基面位错 发光特性 禁带宽度     

大带隙二维三角格子光子晶体结构参数的优化设计

光子晶体结构设计优化是理论研究的一个重要内容.运用平面波展开法对圆柱、方柱及正六边柱构造的二维三角格子光子晶体的禁带进行仿真计算,讨论了介质材料分别为GaAs、Si和Ge情况下,柱子形状、旋转角度、填充比的变化对完全光子禁带的影响.发现:对于二维三角格子光子晶体,相对于介质柱,空气柱更易获得完全光子禁带;而相对于圆柱及...     

射频磁控溅射法制备N掺杂β-Ga2O3薄膜的光学特性

在不同氨分压比(0～30％)下,用射频磁控溅射法在玻璃和硅衬底上制备了N掺杂β-Ga2O3薄膜.研究了氨分压比和退火对薄膜光学和结构特性的影响.N掺杂β-Ga2O3薄膜的微结构、光学透过率、光学吸收和光学带隙随着氨分压比的增加发生了显著变化.观察到了绿光、蓝光和紫外发光带,并对每个发光带进行了讨论.     

掺杂对一维光子晶体带隙传输特性的影响

 基于传输矩阵法,数值研究了掺杂对一维光子晶体带隙特征的影响。研究表明：掺杂时,禁带中心会出现一导带,导带深度会随着掺杂位置、杂质折射率的变化而发生变化。当晶体结构给定时,总存在一个掺杂位置,使其禁带中心的导带深度达到最深;而对于给定的掺杂位置,当杂质折射率为某特定值时,禁带中心同样也会出现一个深度最深的导带,这种特性可应用于滤波器件和光学谐振腔的设计。     

The effect of crystal lattice distortions on the electronic band structure and optical properties of the N,V- and N,Na-doped anatase

The crystal structure, energy band structure and optical absorption of the N,V-doped and N,Na-doped anatase are studied by means of the first-principle pseudo-potential plane wave and linear muffin-tin orbitals methods. We show that the nitrogen and vanadium atoms have a tendency to form covalently bonded pairs. The crystal lattice distortions associated with doping essentially affect the optical absorption. With doping the impurity bands emerge in the band gap of the host anatase, however, a noticeable increase of optical absorption takes place at the energy only above 3 eV. Possible impact of this effect on the photocatalytic activity of the doped anatase is outlined.     

First principles lattice dynamical calculation of semiboride Be2B and its ternary alloys XBeB (X=Na, Mg, Al)

We present results of first principles total energy calculations of the structure, electronic and lattice dynamics for beryllium semiboride and its three ternary alloys using generalized gradient and local density approximations under the framework of density functional theory. The generalized gradient approximation is used for all compounds except MgBeB using the Perdew-Burke-Ernzehorf exchange correlation functional while local density approximations use the Perdew-Zunger ultrasoft exchange correlation functional. The calculated ground state structural parameters are in good agreement with those of experimental and previous theoretical studies. The electronic band structure calculations show that Be₂B may transform to a semiconductor after Al substitution. A linear response approach to density functional theory is used to calculate phonon dispersion curves and vibrational density of states. The phonon dispersion curves of Be₂B and AlBeB are positive indicating a dynamical stablility of the structure for these compounds. The phonon dispersion curves of NaBeB and MgBeB show the imaginary phonons throughout the Brillouin zone, which confirms dynamical instability as indicated in band structures for these alloys. We also present the partial phonon density of states for different species of Be₂B and AlBeB to bring out the details of the participation of different atoms in the total phonon density of state, particularly the role played by Al atom. The first time calculated phonon properties are clearly able to bring out the significant effect of isoelectronic substitution in Be₂B.     

Strain-induced metal to semiconductor transition in ultra-small diameter single-wall carbon nanotubes

Under a large tensile strain near fracture limit, the band structures of single-wall carbon nanotubes (SWCNTs) with diameter less than 0.5 nm begin a metal to semiconductor transition and these ultra-small SWCNTs can normally maintain their metallicities. The band gap behavior of these SWCNTs intrinsically originates from the long axial direct bond lengths and the severe curvature. The gap opening comes mainly from the transfer of pπ electrons. And the localized π and σ states can result in a lower electrical conductivity. This band gap behavior suggests that it has potential to find applications in nano-electromechanical system.