t-Si64: A Novel Silicon Allotrope

Utilizing first principle calculations, a novel Si₆₄ silicon allotrope in the I4₁/amd space group with tetragonal symmetry (denoted as t-Si₆₄ below) is proposed in this work. In addition, also its structural, anisotropic mechanical, and electronic properties along with its minimum thermal conductivity κ_min were predicted. The mechanical and thermodynamic stability of t-Si₆₄ were evaluated by means of elastic constants and phonon spectra. The electronic band structure indicates that t-Si₆₄ is an indirect band gap semiconductor with a band gap: 0.67 eV (primitive cell) compared to a direct band gap of 0.70 eV with respect to a conventional cell. The minimum thermal conductivity of t-Si₆₄ (0.74 W cm⁻¹ K⁻¹) is much smaller than that of diamond silicon (1.13 W cm⁻¹ K⁻¹). Therefore, Si−Ge alloys in the I4₁/amd space group are potential thermoelectric materials.     

内嵌镧原子的磁性硅纳米线的第一性原理研究

基于密度泛函理论,系统研究了由两个La@Si_(16)组装而成的高度稳定的管状二聚体La_2@Si_(32)团簇.电子结构分析显示,内嵌La原子诱导的类sp~2杂化对于提高管状Si_(32)的稳定性至关重要.Mülliken布局分析显示,La_2@Si_(32)的总磁矩为2 μ_B,主要来源于两个La原子和第三、第六层的八个Si原子;电荷是由Si原子转移到了La原子上.此外,通过连接一系列La_2@Si_(32)单体而获得了一类组装的硅纳米线La@SiNW,研究结果显示La@SiNW具有金属导电特性,其总磁矩为2 μ_B.上述特征暗示具有磁性的La_2@Si_(32)和La@SiNW可能在自旋电子器件和高密度磁记录材料方面具有潜在的应用前景.     

密度泛函理论方法研究6H-SiC(0001)表面对氧分子和水分子的吸附

本文通过密度泛函方法计算6H-SiC(0001)表面对氧分子和水分子的吸附. 在6H-SiC(0001)表面上吸附的O₂分子自发地解离成O^*,并被吸收在C与Si原子之间的空位上. 吸附的H₂O自发地分解成OH^*和H^*,它们都被吸附在Si原子的顶部,OH^*进一步可逆地转化为O^*和H^*. H^*可以使Si悬键饱和并改变O^*的吸附类型,并进一步稳定6H-SiC(0001)表面并防止其转变为SiO₂.     

掺杂Si/SiO_2界面电子结构与光学性质的第一性原理研究

采用基于密度泛函理论的第一性原理方法,在局域密度近似(LDA)下研究了B掺杂Si/SiO_2界面及其在压强作用下的电子结构和光学性质.能带的计算结果表明:掺杂前后Si/SiO_2界面均属于直隙半导体材料,但掺B后界面带隙由0. 74 eV减小为0. 57 eV,说明掺B使材料的金属性增强;对B掺杂Si/SiO_2界面施加正压强,发现随着压强不断增大,Si/SiO_2界面的带隙呈现了逐渐减小的趋势,并且由直隙逐渐转变为间隙.光学性质的计算结果表明:掺B对Si/SiO_2界面在低能区(即红外区)的介电函数虚部、吸收系数、折射率以及反射率等光学参数有显著影响,且在红外区出现新的吸收峰;对B掺杂Si/SiO_2界面施加正压强,随着压强增大,红外区的吸收峰逐渐消失,而在紫外区出现了吸收峰.上述结果表明,对Si/SiO_2界面掺B及施加正压强均可调控Si/SiO_2界面的电子结构与光学性质.本文的研究为基于Si/SiO_2界面的光电器件研究与设计提供一定的理论参考.     

Investigations on AlGaN‐Based Deep‐Ultraviolet Light‐Emitting Diodes With Si‐Doped Quantum Barriers of Different Doping Concentrations

In this work, we investigate the impact of Si doped AlGaN quantum barriers on the optical powers for [0001] oriented III‐nitride based deep‐ultraviolet light‐emitting diodes (DUV LEDs). The polarization‐induced electric field in the active region is screened as the result of Si‐doped quantum barriers, which gives rise to the improved spatial overlap between electron and hole wave functions. The polarization screening effect within the quantum wells is further proven by the observation of the blue shift for the wavelength. However, the hole distribution across the active region can be significantly retarded if the Si dosage in the quantum barriers is too high. Therefore, the improved radiative recombination within the active region can be realized provided that the Si dosage in the quantum barriers is moderately adjusted to guarantee both the better hole injection efficiency and the screened polarization effect in the multiple quantum wells.     

Low-frequency noise characteristics of GaN-based UV photodiodes with AlN/GaN buffer layers prepared on Si substrates

Nitride-based metal–semiconductor–metal ultraviolet (UV) photodetectors prepared on Si (1 1 1) substrate with stacked buffer layers were proposed and prepared. With 5 V applied bias, it was found that dark current of the fabricated device was only 7.95×10⁻¹² A. With an applied bias of 10 V, it was found that peak responsivity was 0.06 A/W, corresponding to quantum efficiency of 21.2% while UV/visible rejection ratio was 244. With 5 V applied bias, it was found that noise equivalent power, NEP and detectivity, D*, of our detector were 1.70×10⁻¹³ W and 1.18×10¹³ cm Hz^0.5 W⁻¹, respectively.     

Whereabouts of missing atoms in a laser-injected Si: Part 1

In a stealth dicing of Si wafers, voids are formed in laser-induced modified volumes (LIMVs). Most of the voids are free from apparent defects such as dislocations and cracks. Needless to say, in what will become a void (pre-void) upon laser injection, Si atoms are present prior to the laser injection. The critical issue is where these missing atoms are after the laser injection. Two obvious possibilities are that (1) they remain inside the Si wafer as interstitials (I’s) or (2) these I’s reach the surface of the wafer to disappear. If (1) is the case, I’s are to coagulate to form dislocation loops of I-type upon post laser-injection annealing. However, it has been shown that this is not the case. In order to see whether (2) is the case, surfaces of a laser-injected Si wafer were studied by a scanning electron microscope in detail. No evidence of I’s having reached the surfaces was obtained.     

Ca3Y2Si3O12∶Tm3+,Yb3+上转换发光粉的制备与发光性能研究

采用高温固相法成功制备了Ca3Y2Si3O12∶Tm3+,Yb3+上转换蓝色发光材料.在980 nm红外激光器激发下,发光粉呈现强烈的蓝光(475 nm)和近红外光(810 nm)以及较弱的红光(650 nm)发射,分别归因于Tm3+离子的1G4 →3H6、3H4→3H6和1 G4→3 F4能级跃迁.随着Yb3+离子浓度的增加,发光粉上转换发射强度和发光亮度均呈现先增强后减弱的变化趋势.在最佳掺杂浓度下(Yb3+摩尔分数为15％),蓝、红光强度分支比为12∶1,色坐标为(0.129 2,0.152 3).在3.9 W/cm2激发功率密度下,发光亮度可达6.8 cd/m2.上述结果证实,所制备发光粉呈现优异的蓝光上转换发射特性并具有潜在的应用价值.发光强度和激发光功率关系表明,所得上转换发射为三光子和双光子吸收过程.借助Tm-Yb体系能级结构详细讨论了上转换发射的跃迁机制.     

Bi_4Si_3O_(12):Sm~(3+)荧光粉的制备及发光性能的研究

采用溶胶凝胶法制备了Bi_4Si_3O_(12):Sm~(3+)荧光粉体,并用X射线衍射(XRD)、扫描电镜(SEM)和荧光光谱(PL)对Bi_4Si_3O_(12):Sm~(3+)荧光粉的结构和发光性能进行表征。研究发现:在850℃煅烧下得到Bi_4Si_3O_(12)纯相;PL谱表明该粉体从近紫外到蓝光范围内都可以得到有效激发。在紫外光激发下,产物有4个发射峰,分别位于468 nm和563 nm,600 nm,649 nm,归属于Bi~(3+)的3P1→1S0跃迁和Sm~(3+)的~4G_(5/2)→~6H_J(J=5/2,7/2,9/2)能级跃迁,并对Bi~(3+)和Sm~(3+)之间的能量传递机制进行讨论。在467 nm的蓝光激发下粉体呈现橙黄色发光,发射峰来源于Sm~(3+)的~4G_(5/2)→~6H_J特征辐射跃迁,且最强发射峰位于563 nm处,Sm~(3+)的最佳掺杂浓度为3mol%。     

Fe80.8Si7.2B6Nb5Cu非晶/纳米晶磁粉芯软磁性能研究

采用熔体快淬法制备了Fe80.8Si7.2B6Nb5Cu非晶条带,然后经过退火、研磨、成型、退火等一系列的处理,得到了结构致密的非晶纳米晶双相磁粉芯.研究了不同条件下磁粉芯的微观形貌、磁导率、功率损耗、品质因数等基本性能.研究结果表明: Fe80.8Si7.2B6Nb5Cu非晶纳米晶双相磁粉芯具有较高磁导率(36~37) ,且在不同的频率和磁场下比较稳定;低频下(小于200 kHz),当磁场小于50 mT时,其功率损耗最大值仅为49.42 W/kg;同时,有着较好的品质因数.