ⅣA元素掺杂的ZnO的电学和光学性质

基于密度泛函理论的总体能量平面波模守恒赝势方法,对掺杂Si、Ge、Sn的ZnO的电导率和光学性质进行了理论研究.结果表明,掺杂后晶格常数随着杂质原子序数的增大而增大.ⅣA族元素对Zn的替代可以提高ZnO的载流子浓度和电导率.ZnO:Si的载流子浓度最大,ZnO:Sn的电导率最大.ⅣA族元素对Zn的替代使得ZnO的吸收和反射都降低.此外,掺Sn的ZnO由于在可见光区吸收小和反射小,更适合用于制备高质量的透明导电氧化物.理论计算的结果与实验结果相一致.     

La、Sb共掺杂SnO 2电性能的第一性原理研究

基于密度泛函理论的第一性原理方法,使用软件构建了Sb、La单掺杂与共掺杂SnO2的超晶胞模型,几何优化并计算分析其晶体结构、能带结构、态密度及布居.结果显示:与单掺杂比,La-Sb共掺后的热稳定性最高,仍是直接带隙材料.Sb的5 s、5 p态和La的5 p态在导带底引入杂质能级,使得导带下移,带隙变小,载流子跃迁所需的...     

IVA元素掺杂的ZnO的电学和光学性质

基于密度泛函理论的总体能量平面波模守恒赝势方法,对掺杂Si、Ge、Sn的ZnO的电导率和光学性质进行了理论研究。结果表明,掺杂后晶格常数随着杂质原子序数的增大而增大。IVA族元素对Zn的替代可以提高ZnO的载流子浓度和电导率。ZnO∶Si的载流子浓度最大,ZnO∶Sn的电导率最大。IVA族元素对Zn的替代使得ZnO的吸收和反射都降低。此外,掺Sn的ZnO由于在可见光区吸收小和反射小,更适合用于制备高质量的透明导电氧化物。理论计算的结果与实验结果相一致。     

锗掺杂二氧化钛薄膜的溶胶凝胶法制备和性能研究

二氧化钛是一种无毒、廉价、稳定的半导体材料,被广泛用作光电化学太阳能电池的电极材料,适当掺杂可以增强其光电性能.以钛酸丁酯和四正丁氧基锗烷为主要原料,采用溶胶-凝胶提拉涂膜法制备了Ge掺杂的TiO_2薄膜.通过X射线衍射、扫描电镜、紫外-可见吸收光谱、电流-电压曲线等测试手段研究了薄膜的结晶性能、微观结构和光电性能随Ge掺杂量的变化规律.结果表明,Ge掺杂量x=0.10时,形成Ti_(1-x)Ge_xO_2固溶体,x=0.15时,形成非晶态.掺锗后薄膜表面颗粒密度增大,薄膜比较致密.随着Ge掺杂量的增加,吸收光谱吸收边蓝移,光电化学性能也得到一定提高.在Ge掺杂量为0.05时,光电流达到最大值17A/m~2.同时,研究了锗掺杂对光电流的影响.     

Si掺杂锐钛矿相TiO2的电子能带结构

利用基于密度泛函理论的第一性原理方法对Si掺杂前、后锐钛矿相TiO2的电子能带结构、电子态密度以及吸收光谱进行计算。结果表明,Si掺杂导致锐钛矿相TiO2的禁带宽度略增大0.048 eV;掺杂前锐钛矿相TiO2的价带和导带主要由O的2p和Ti的3d轨道构成,Si掺杂后其价带和导带主要由Si的3p、Ti的4s和Ti的3d轨道构成;Si掺杂可导致锐钛矿相TiO2的吸收边蓝移。     

基于Si掺杂增强光吸收提升Li2SnO3 光催化降解四环素的研究

在Li₂SnO₃中掺杂Si,研究了Si掺杂Li₂SnO₃对四环素的光催化降解性能。结果表明,对Li₂SnO₃进行等电子Si掺杂使其光学吸收带隙减小和光吸收系数增大,提高了对四环素的光催化降解效率。等电子Si掺杂Li₂SnO₃为纯相不规则块状固体,随着Si掺杂量的增加其晶格参数呈减小的趋势。Si掺杂使样品的光催化性能显著提高。Si掺杂量为10%的样品,在紫外光照射25 min后光催化降解效率为75.8%,约为母体的2倍。Si掺杂Li₂SnO₃的光催化降解行为满足赝一级动力学模型,拟合速率常数为0.02464 min^-1。在Si掺杂Li₂SnO₃的价带顶形成的Si-O键减少了光学吸收带隙,使其光吸收能力增强。Si掺杂Li₂SnO₃的光催化降解机制,属于空穴主导型。     

热丝CVD工艺参数对GeSi薄膜键结构影响的研究

对高H2稀释比条件下热丝CVD法制备GeSi薄膜的工艺参数对薄膜的键结构的影响进行了研究。用Raman谱和FT-IR谱对薄膜中非极性键(Ge—Ge、Ge—Si和Si—Si)相对含量的变化和极性键(Ge—H、Ge—H2、Si—H等H键)相对含量的变化进行了分析。研究结果表明,热丝CVD工艺参数对制备的GeSi薄膜中非极性键和极性键的影响规律是不同的。热丝温度和锗烷硅烷流量比(RS/G)对非极性键相对含量的变化均有影响。随着热丝温度上升Ge—Si和Si—Si相对含量均增加。随着RS/G增加Si—Si相对含量一直增加,Ge—Si相对含量先增加,当RS/G1.4时开始下降。但热丝温度和RS/G对H键的影响规律有很大不同:随着RS/G增加,Si—H键的相对含量增加,Ge—H和Ge—H2键的相对含量减少,而热丝温度对H键相对含量基本无影响。     

Cr掺杂对ZnO最小光学带隙和吸收光谱的影响

当Cr掺杂ZnO的摩尔数为0.0313~0.0625的范围内,掺杂体系的最小光学带隙宽度和吸收光谱分布随Cr掺杂浓度的变化出现了两类相反的实验结果。为了解决本问题,采用密度泛函理论(DFT)框架下的广义梯度近似(GGA+U)平面波超软赝势方法,用PBE泛函的计算方案来描述电子间的交换关联能,对未掺杂ZnO和3种不同浓度Cr掺杂ZnO超胞模型进行了能带结构、态密度、差分电荷密度、布居值以及吸收光谱的计算。结果表明,当Cr掺杂摩尔数为0.0313~0.0625的范围内,随着Cr掺杂量增加,掺杂体系的晶格常数和体积增大,总能量和形成能减小,结构更稳定,掺杂更容易,最小光学带隙宽度增大,吸收光谱显著蓝移。计算结果与实验结果相一致,并合理解释了存在的问题。这对制备Cr掺杂ZnO中实现短波长光学器件有一定的理论指导作用。     

S、Mn共掺杂锐钛矿相TiO2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第一性原理平面波超软赝势方法研究了纯锐钛矿相TiO2,S、Mn分别单掺杂及共掺杂TiO2的晶体结构、杂质形成能、电子结构、光学性质和带边位置。计算结果表明,掺杂后TiO2的晶格发生畸变,原子间的键长、原子的电荷量以及晶体体积都发生变化,导致晶体中八面体偶极矩增大,从而有利于光生电子-空穴对的分离;S掺杂在TiO2的价带顶部形成杂质能级,Mn掺杂在TiO2的导带下方和费米能级附近形成杂质能级,共掺杂后TiO2禁带宽度变窄,光学吸收带边发生红移,TiO2在可见光区有明显的吸收;同时S、Mn共掺杂后TiO2的带边位置发生了明显变化,氧化还原能力增强,有利于提高光催化效率     

Fe-Si合金磁性能和力学性能的第一性原理计算

基于第一性原理方法计算了Si对α-Fe体系在稳定性,磁性能以及力学性能的影响。计算结果表明,Si可以稳定存在于α-Fe中,Fe-Si体系的稳定性大于α-Fe; Fe-Si体系的总磁矩小于纯Fe体系,使得Fe-Si体系的磁致伸缩系数小于纯Fe体系,且Si的掺杂使得态密度峰值整体左移,Fe-Si体系的导电性降低,电阻率增加,增加了体系的软磁性能;Si的掺杂使得体系的硬度增大,韧性减小,可加工性能降低,Fe-Si体系的平均键长小于纯Fe体系,使得Fe-Si体系的键能增强,这是Fe-Si体系硬度大于纯Fe体系的主要原因,Si的掺杂导致Si周围的电荷密度明显小于纯Fe体系,这是Fe-Si体系韧性减小的原因。     

Direct and indirect radiative recombination from Ge

Both direct and indirect band gap transitions are observed in Ge by photoluminescence and electroluminescence. The relative emission intensity of direct band gap transition with respect to indirect band gap transition increases with the increase of the n type doping level, optical pumping power, injection current density, temperature, and strain. The enhancement of direct band gap transition is due to the increase of electron population in the direct valley by reducing the difference between direct and indirect band gaps. The reduction of direct and indirect band gaps can be extracted from the emission spectra with direct and indirect transition models. The defects and the thickness dependent reabsorption are responsible for the relatively strong direct band gap transition in the Ge-on-Si sample as compared to bulk Ge.     

Ge掺杂碳化硅晶体的生长缺陷

采用物理气相传输法(PVT)制备了2英寸Ge掺杂和非掺SiC晶体, 并使用二次离子质谱仪(SIMS)、显微拉曼光谱(Raman spectra)仪、体式显微镜、激光共聚焦显微镜(LEXT)和高分辨X射线衍射(HRXRD)仪等测试手段对其进行了表征。结果表明, Ge元素可以有效地掺入SiC晶体材料中, 且掺杂浓度达到2.52×10¹⁸/cm³, 伴随生长过程中Ge组份的消耗和泄漏, 掺杂浓度逐渐降低; 生长初期高浓度Ge掺杂会促使6H-SiC向15R-SiC晶型转化, 并随着生长过程中Ge浓度的降低快速地转回6H-SiC稳定生长。用LEXT显微镜观察发现, 生长初期过高的Ge掺杂导致空洞明显增多, 位错密度增加, 掺杂晶体中位错密度较非掺晶体增大一倍。HRXRD分析表明掺Ge能增大SiC晶格常数, 这将有利于提高与外延III族氮化物材料适配度, 并改善器件的性能。     

CZSiGe单晶的 FTIR光谱研究

利用傅立叶红外光谱(FTIR)测试技术,研究了掺锗CZSi的低温和常温红外吸收光谱。发现高浓度Ge掺入CZSi在红外吸收光谱中引起的波数为1118cm^-1、710cm^-1,和800cm^-1,的新红外吸收峰,这些峰的吸收强度随Ce含量的增加也逐渐增强;碳的红外吸收峰(607cm^-1)则向低频方向移动。同时利用X射线单晶衍射技术(SCXRD)测定了SiGe(Ge：10wt％)单晶的晶格常数,结果表明晶格常数由Si单晶的0．54305nm变为0．5446nm。     

Investigation of the some physical properties of Ge-doped ZnO thin films deposited by thermionic vacuum arc technique

We exhibit the first nano-crystalline Ge–ZnO thin films deposited on glass and PET substrates by a thermionic vacuum arc technique. The effect of Ge doping on the structural, morphological and optical properties of ZnO:Ge films were investigated. An X-ray diffraction (XRD), atomic force microscopy, field emission scanning electron microscopy (FESEM) and UV–Vis spectrophotometer were used for the analysis. XRD patterns show the polycrystalline structure of the films in the range of 20°–80°. The roughness value for the ZnO:Ge on PET substrate was increased due to agglomeration of the grains. The results are in a good agreement with the FESEM images. Using Filmetrics F20 tool, the thickness values of the deposited thin films were obtained as 60 and 80 nm on glass and PET substrates, respectively. The optical properties of the films such as transmittance, absorbance, refractive index, and reflectance were determined. The band gap values were obtained as to be 3.43 and 3.38 eV glass and PET substrates, respectively. It was found that band gap variation of ZnO is very small with Ge doping.     

硼掺杂球磨SiGe合金的热电性能

SiGe合金热电材料作为一种传统的高温热电材料一直以来受到广泛关注。本研究通过B在球磨SiGe合金中的P型掺杂,有效增加了材料的载流子浓度,优化材料的电学性能。通过球磨降低材料的晶粒尺寸,增强晶界对声子的散射,降低材料的晶格热导率。另外,B掺杂使点缺陷散射和载流子-声子散射得到增强,材料的晶格热导率进一步降低。在室温时,Si_(0.8)Ge_(0.2)B_(0.04)的晶格热导率为~4Wm~(-1) K~(-1)。由于掺杂后电导率提高,热导率降低,因此热电优值zT得到了提高。在850K时,Si_(0.8)Ge_(0.2)B_(0.04)的最大热电优值为0.42,与Si_(0.8)Ge_(0.2)B_(0.002)的样品相比,其优值提高了2.5倍左右。     

Phosphorus atomic layer doping of germanium by the stacking of multiple δ layers

In this paper we demonstrate the fabrication of multiple, narrow, and closely spaced δ-doped P layers in Ge. The P profiles are obtained by repeated phosphine adsorption onto atomically flat Ge(001) surfaces and subsequent thermal incorporation of P into the lattice. A dual-temperature epitaxial Ge overgrowth separates the layers, minimizing dopant redistribution and guaranteeing an atomically flat starting surface for each doping cycle. This technique allows P atomic layer doping in Ge and can be scaled up to an arbitrary number of doped layers maintaining atomic level control of the interface. Low sheet resistivities (280 Ω/ [symbol see text ) and high carrier densities (2 × 10(14) cm( - 2), corresponding to 7.4 × 10(19) cm( - 3)) are demonstrated at 4.2 K.     

Si/SiGe hetero-junction solar cell with optimization design and theoretical analysis

Performances of solar cells, such as short circuit current density, open-circuit voltage, fill factor, and efficiency of solar cells on the multi-crystalline (mc)-SiGe on the Si with different Ge contents, are compared and investigated in this paper. The average Ge concentration was varied from 0% to ~ 20%. Appropriate addition of Ge in crystal Si is a very effective method to enhance the short circuit current density without degrading the open-circuit voltage owing to the modulation of the SiGe band-gap. The band-gap of the SiGe can be extracted by electron-hole plasma (EHP) model. With an optimization of Ge content and clean process condition, the overall efficiency of a Si/SiGe hetero-junction solar cell with Ge content of 8% is found to be ~ 16% and ~ 4% improvement achieved, as compared to the control multi-crystalline (mc)-Si solar cell. The theoretical simulations and analyses can help design the high efficiency Si/SiGe hetero-junction solar cell.     

Full-Band Monte Carlo investigation of hole mobilities in SiGe, SiC and SiGeC alloys

Hole transport properties in relaxed and biaxially strained Si_1-xGe_x, Si_1-yC_y and Si_1-x-yGe_xC_y alloys are investigated using a Full-Band Monte Carlo simulator. Our results allow the extraction of bulk, in-plane and out-of-plane hole drift mobilities. Doping effects in SiGeC alloys are taken into account through an efficient ionized-impurity scattering model. This model is based on inverse momentum relaxation times derived from phase-shift theory.¹ A new alloy scattering model relevant to the case of random ternary alloys is presented. It involves two effective alloy potential parameters, which account for the respective scattering strengths of Ge and C in the crystal lattice. From our mobility results we have derived an analytical hole mobility model which includes dependencies upon doping concentration, doping type, Ge content and C content.     

High performance infra-red detectors based on Si/SiGe multilayers quantum structure

Recently, single crystalline (Sc) Si/SiGe multi quantum structure has been recognized as a new low-cost thermistor material for IR detection. Higher signal-to-noise (SNR) ratio and temperature coefficient of resistance (TCR) than existing thermistor materials have converted it to a candidate for infrared (IR) detection in night vision applications. In this study, the effects of Ge content, C doping and the Ni silicidation of the contacts on the performance of SiGe/Si thermistor material have been investigated. Finally, an uncooled thermistor material with TCR of −4.5%/K for 100 μm × 100 μm pixel sizes and low noise constant (K_1/f) value of 4.4 × 10⁻¹⁵ is presented. The outstanding performance of the devices is due to Ni silicide contacts, smooth interfaces, and high quality multi quantum wells (MQWs) containing high Ge content.     

Ga doping induced structural and optical modification in $$\hbox {Ge}_{2}\hbox {Sb}_{2}\hbox {Te}_{5}$$ Ge 2 Sb 2 Te 5 thin films

\(\text {Ge}_2\text {Sb}_2\text {Te}_5\) (GST) is considered a promising candidate for next-generation data storage devices due to its unique property of non-volatility and low power consumption. In present work, the bulk alloys and thin films of (\(\text {Ge}_2\text {Sb}_2\text {Te}_5\))\(_{100-x}\text {Ga}_x\) (x = 0, 3, and 10) are prepared using melt quenching and thermal deposition method, respectively. The effect of Ga doping on host composition is investigated by analyzing X-ray diffraction patterns and field emission scanning electron microscope images. From obtained results, it is found that all doped thin films retained the amorphous nature and exhibited uniform and smooth morphology. In Raman spectra, the appearance of a new peak in 10% Ga-doped GST thin film indicated an alteration in the atomic arrangement of host lattice. Transmission spectra revealed the highly transparent nature of all deposited thin films in the near-infrared region. The optical band gap of Ga-doped GST thin film is lower than that of the pure GST thin film which can be correlated with an increase in band tailing, attributed to an increase in localized defect states in the band gap. Due to the pronounced electronegativity difference between the Ga and Te element, new Ga–Te bonds with a higher number of wrong bonds (Ge–Ge, Sb–Sb, and Ge–Sb) are expected to thermally stabilize the amorphous phase. Such results predict the better performance of Ga-doped GST composition for better performance of phase-change random access memory.