Ga掺杂ZnS的电子结构和光学性质

本文基于第一性原理平面波赝势（PWP）和广义梯度近似（GGA）方法,对ZnS闪锌矿结构掺入杂质Ga体系进行结构优化处理. 计算了该体系下ZnS材料的电子结构和光学性质. 详细分析了其平衡晶格常数、能带结构、电子态密度分布和光学性质．结果表明：由于杂质Ga的引入,ZnS体系体积略有膨胀,并在在费米面附近出现了深施主能级,单纯的通过Ga掺杂来实现低阻ｎ型ZnS材料较为困难;由于杂质能级的引入,整个介电峰向低能方向偏移,电子在可见光区的跃迁显著增强．     

Ga掺杂ZnS的电子结构和光学性质简

本文基于第一性原理平面波赝势(PWP)和广义梯度近似(GGA)方法,对ZnS闪锌矿结构掺入杂质Ga体系进行结构优化处理.计算了该体系下ZnS材料的电子结构和光学性质.详细分析了其平衡晶格常数、能带结构、电子态密度分布和光学性质.结果表明:由于杂质Ga的引入,ZnS体系体积略有膨胀,并在费米面附近出现了深施主能级,单纯的通过Ga掺杂来实现低阻n型ZnS材料较为困难;由于杂质能级的引入,整个介电峰向低能方向偏移,电子在可见光区的跃迁显著增强.     

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GaN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GaN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.     

ZnS掺Mn的电子结构研究

 用自旋极化的LSD-LMTO（Local-Spin-Density Linear Muffin-Tin-Orbital Method）方法，对ZnS掺入Mn发光中心的电子结构进行了大型超原胞模拟计算。在自洽收敛的条件下，先对纯ZnS调节计算参数（原子球、空球占空比），使计算的带隙E_g=3.23 eV；然后用原子球替代方式自洽计算杂质密度在E_g中的相对位置，模拟计算了在六角结构ZnS中掺入不同浓度的Mn杂质后有关的杂质能级在E_g中的相对位置。计算结果表明：（1）单个缺陷的杂质能级性质与配位场理论结果相符合，直接用杂质态密度来表示；（2）掺入杂质的浓度对杂质能级位置的影响不大，这与实验结果相一致。     

镓掺杂氧化锌和硫化锌电子结构差异的第一性原理

运用第一性原理进行了相关计算研究Ga掺杂的ZnO和ZnS的电子结构的差异. 结果表明,LDA和LDA+U计算的结果在定性上是一致的. 掺杂Ga以后,ZnO和ZnS的费米能级处均出现杂质态. 掺杂中的ZnO,杂质态在导带是离域的. 掺杂后的ZnS,虽然p态比较离域,但其s态在费米能级处却是局域的. 前线轨道的电荷密度分布也给出了相同的信息. 交换ZnO和ZnS的晶格结构,结果不变. 局域化的Ga-s态是导致掺杂ZnS电学性能差的原因.     

Ti和Al共掺杂ZnS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Ti和Al单掺杂和(Ti,Al)共掺杂ZnS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:掺杂后禁带中引入了新的杂质能级,费米能级进入导带.掺杂改变了ZnS晶体的导电特性,使它表现出金属特性,导电性能增强;与纯净ZnS相比,Ti单掺杂和(Ti,Al)共掺杂ZnS的吸收边均出现明显的红移,且在1.79eV左右出现了一个新峰;而Al单掺杂ZnS的吸收边则发生明显的蓝移,且不产生新的吸收峰.     

ZnS掺Ag与Zn空位缺陷的电子结构和光学性质

本文基于第一性原理平面波赝势(PWP)和广义梯度近似(GGA)方法,对ZnS闪锌矿结构本体、掺入p型杂质Ag和Zn空位超晶胞进行结构优化处理. 计算了三种体系下ZnS材料的电子结构和光学性质,并从理论上给出了p型ZnS难以形成的原因. 详细分析了其平衡晶格常数、能带结构、电子态密度分布和光学性质.结果表明:在Ag掺杂与Zn空位ZnS体系中,由于缺陷能级的引入,禁带宽度有所减小,在可见光区电子跃迁明显增强. 关键词： 硫化锌 缺陷 电子结构 光学性质     

过渡金属TM(V,Cr,Mn)掺杂ZnS的电子结构和磁性

采用基于密度泛函理论(DFT)的第一性原理赝势平面波方法,对过渡金属V、Cr、Mn 掺杂ZnS的超晶胞体系进行了几何结构优化,计算了晶格常数、电子结构与磁学性质。研究结果表明：掺入V,Cr后,ZnS表现出明显的半金属性,而掺入Mn后,半金属性不明显;掺入过渡金属TM(V,Cr,Mn)后系统产生的磁矩主要有杂质的3d态电子贡献,且磁矩的大小与过渡金属的电子排布有关。     

过渡金属TM(V,Cr,Mn)掺杂ZnS的电子结构和磁性

采用基于密度泛函理论(DFT)的第一性原理赝势平面波方法,对过渡金属V、Cr、Mn掺杂ZnS的超晶胞体系进行了几何结构优化,计算了晶格常数、电子结构与磁学性质.研究结果表明:掺入V,Cr后,ZnS表现出明显的半金属性,而掺入Mn后,半金属性不明显;掺入过渡金属TM(V,Cr,Mn)后系统产生的磁矩主要有杂质的3d态电子贡献,且磁矩的大小与过渡金属的电子排布有关.     

La,Ce,Nd掺杂对单层MoS_2电子结构的影响

为了研究稀土掺杂对单层MoS2电子结构的影响,文章基于密度泛函理论框架下的第一性原理,采用平面波赝势方法分别计算了本征及La,Ce,Nd掺杂单层MoS2的晶格参数、能带结构、态密度和差分电荷密度.计算发现,稀土掺杂所引起的晶格畸变与杂质原子的共价半径大小有关,La杂质附近的键长变化最大,Nd杂质附近的键长变化最小.能带结构分析表明,La掺杂可以在MoS2的禁带中引入3个能级,Ce掺杂可以形成6个新能级,Nd掺杂可以形成4个能级,并对杂质能级属性进行了初步分析.差分电荷密度分布显示,稀土掺杂可以使单层MoS2中的电子分布发生改变,尤其是f电子的存在会使差分电荷密度呈现出反差极大的物理图象.     

GaAs travelling-wave optical modulator using a coplanar slow-wave electrode with periodic overlays

A coplanar slow-wave electrode with periodic cross-tie overlays has been used to satisfy the essential phase velocity matching between the modulation and optical waves for wideband travelling-wave optical modulators. For an optimized modulator of 4 mm length at 1.3 m light wavelength, the calculated halfwave modulation voltage (23 V) is slightly higher than that (20 V) of conventional coplanar modulators but the 3 dB bandwidth (100 GHz) is much wider than the bandwidth limit (30 GHz) of walkoff-limited conventional coplanar modulators. The measured effective index (4.61) of the modulation wave is much higher than that (2.65) of conventional coplanar electrodes and agrees very well with the calculated one (4.25).     

Electronic structure and optical properties of CdWO4 with oxygen vacancy studied from first principles

The electronic structures, dielectric functions and absorption coefficient of both perfect CdWO₄ crystal (CWO) and the CWO crystal containing oxygen vacancy (CWO: V _O) have been studied using the CASTEP code with the lattice structure optimized. The calculated total density of states (TDOS) of CWO: V _O indicates that the oxygen vacancy would introduce a new electronic state within the band gap compared with that of perfect CWO. The dielectric functions are calculated since the imaginary part of the dielectric function can reduce the optical absorption of a certain crystal, and then the absorption coefficient is calculated. The calculated absorption spectra show that CWO: V _O exhibits two absorption bands in the ultraviolet and visible region, peaking at about 3.0 eV (413 nm) and 3.5 eV (354 nm), respectively, which are in agreement with the experimental results showing that the yellow CWO has two optical absorption bands in this region peaking at around 350 nm and 400 nm respectively. It can be concluded that oxygen vacancy causes these two absorption bands. The calculations also indicate that the optical properties of CWO exhibit anisotropy, and can be explained by the anisotropy of the crystal lattice.     

质子与~(52)Cr反应数据理论计算与分析

在质子与48Ti,51V和52Cr反应的去弹截面、弹性散射角分布实验数据的基础上,获得了一组入射质子能量在150 MeV以下的质子与52Cr反应的光学势参数。应用光学模型、扭曲波玻恩近似理论、核内级联模型、蒸发模型、带宽度涨落修正的Hauser-Feshbach理论以及激子模型(含改进的Iwamoto–Harada模型)计算得到了质子与52Cr反应的所有截面、角分布、能谱和双微分截面。对理论计算结果与实验数据以及TENDL中的数据进行了比较分析,结果显示,理论计算结果与实验数据符合较好,且反应道截面优于TENDL的结果。     

锂离子注入对V2O5薄膜光吸收的影响

采用真空蒸发经热处理制备了Ｖ２Ｏ５薄膜,使用二电极恒流法从１Ｍ／ＬＬｉＣｌＯ４的ＰＣ电解质溶液向Ｖ２Ｏ５薄膜注入锂离子,形成ＬｉｘＶ２Ｏ５（０≤ｘ≤０．５４）,测量了Ｖ２Ｏ５薄膜近垂直反射和透射光谱,计算了光吸收系数。Ｘ射线衍射分析表明薄膜为微晶结构。吸收系数与光子能量关系曲线中存在两个不同的变化区域,光子能量较高部分,（αｈν）１２与ｈν有线性关系;较低部分,吸收光谱存在一个尾巴。这两个区域的分界能量取决于电子和锂离子的注入量。研究结果表明Ｖ２Ｏ５薄膜阳极电致变色起源于吸收边缘的移动,而阴极电致变色则来源于小极化子的吸收     

不同浓度下V掺杂Mg2Si的第一性原理研究

本文用基于密度泛函理论的超软赝势平面波方法,分别计算了四种V掺杂模型Mg_2-xV_xSi(x=0,0.25,0.5,0.75)的电子结构和光学性质,并对其能带图、态密度图和光学性质进行了分析.结果表明,V掺杂之后会使Mg₂Si由其原本的半导体性变为半金属性,在费米能级处出现了杂质能级,态密度图也显示V元素的3d轨道的贡献在费米能级附近占据主导地位,Mg₂Si的光学性质随着V元素的掺入也发生了改变.该文为Mg₂Si材料在电子器件和光学器件方面的应用提供了理论依据.     

Electronic and optical properties of V doped AlN nanosheet: DFT calculations

Electronic and optical properties of pure and V-doped AlN nanosheet have been investigated using density functional theory, and the dielectric tensor is calculated using the random phase approximation (RPA). The results of structural calculations show that the V atoms tend to replace instead of aluminum atoms with the lowest formation energy. In addition, study of the electronic properties shows that pure AlN nanosheet is a p-type semiconductor that by increasing one V atom, it possesses the metallic properties and magnetic moment becomes Zero. Moreover, by replacing two V atoms, the half-metallic behavior with 100% spin polarization can be found, and each supercell gains a net magnetic moment of 3.99 µ_B. Optical properties like the dielectric function, the energy loss function, the absorption coefficients, the refractive index are calculated for both parallel and perpendicular electric field polarizations, and the results show that the optical spectra are anisotropic.     

ZnO:V3+晶体光谱和电子顺磁共振谱的理论研究

采用强场耦合图像,建立了3d2电子组态在三角对称中的45×45能量矩阵,通过对角化完全能量矩阵的方法,计算出了ZnO:V3 晶体的45条光谱能级和5个电子顺磁共振谱参量(零场分裂D,g因子g//,g⊥和超精细结构常数A//,A⊥),计算结果与实验数值能很好地符合.计算中还发现V3 杂质中心的局部结构与基质晶体的结构不一致,即V3 在ZnO中并不占据准确的Zn2 位置,而是沿c3轴方向位移一段距离△Z≈0.003 nm.作者对上述这些结果的合理性进行了讨论.     

低对称性非线性光学晶体硼酸铋(BIBO)的1064nm三倍频性质

采用高温溶液法成功生长出高光学质量的硼酸铋 (BIBO)晶体 ,尺寸达到 2 4mm× 19mm× 35mm ,质量为4 8g。对BIBO晶体进行了定向 ,并测量了该晶体的主轴折射率。讨论了BIBO晶体的 10 6 4nm三倍频性质 ,包括相位匹配角、有效非线性光学系数deff、容限角、走离角等。结果表明 ,BIBO晶体的最佳三倍频方向为 (137.7°,130°) ,其有效非线性光学系数值达到 3.6 0 pm/V ,属I类相位匹配。就主平面内的相位匹配方向而言 ,(14 6 .4°,90°)具有最大的有效非线性光学系数值 ,为 3.16pm/V。在 10 6 4nm的腔外三倍频实验中 ,(14 6 .4° ,90°)BIBO晶体的转换效率达到 39.5 % ,角度容限半宽为 0 .2 2mrad·cm ,该数值与 0 .175mrad·cm的计算值基本符合。由于(33.6°,90°)BIBO晶体的有效非线性光学系数较小 (0 .31pm/V) ,其三倍频转换效率小于 5 %。     

Effect of anionic ordering on the electronic and optical properties of BaTaO_2N:TB-mBJ density functional calculation

This report presents a first-principles investigation of the structural, electronic, and optical properties of perovskite oxynitrides BaTaO_2 N by means of density functional theory(DFT) calculations using the full-potential linearized augmented plane wave(FP-LAPW) method. Three possible structures(P4mm, I4/mmm, and Pmma) are considered according to the TaO_4N_2 octahedral configurations. The calculated structural parameters are found to be in good agreement with the previous theoretical and experimental results. Moreover, the electronic band structure dispersion, total, and partial densities of electron states are investigated to explain the origin of bandgaps and the contribution of each orbital's species in the valence and the conduction bands. The calculated minimum bandgaps of the P4 mm, I4/mmm, and Pmma structures are 1.83 e V, 1.59 e V, and 1.49 e V, respectively. Furthermore, the optical properties represented by the dielectric functions calculated for BaTaO_2 N show that the I4/mmm phase absorbs the light at a large window in both the visible and UV regions,whereas the other two structures(P4mm and Pmma) are more active in the UV region. Our investigations provide important information for the potential application of this material.     

Electro-optic effects induced by the built-in electric field in a {001}-cut silicon crystal

Pockel's effect and optical rectification induced by the built-in electric field in the space charge region of a silicon surface layer are demonstrated in a {001}-cut high-resistance silicon crystal. The half-wave voltage is about203 V, deduced by Pockel's effect. The ratio X~(2)zxxX~(2)zzz is calculated to be about 0.942 according to optical rectification. Our comparison with the Kerr signal shows that Pockel's signal is much stronger. This indicates that these effects are so considerable that they should be taken into account when designing silicon-based photonic devices.