硅掺杂铝镓氮薄膜场发射性能研究

利用脉冲激光沉积,分别制备了一系列不同Si掺杂浓度的铝镓氮(AlGaN)薄膜.对此薄膜进行场致电子发射测试表明,Si掺杂浓度为1％的AlGaN薄膜具有最好的场发射特性.相对于非掺杂样品,其场发射电流明显增加,场发射开启电场显著降低.掺杂带来载流子浓度的提升,为场发射提供足够的电子源,使样品的场发射性能提升.但掺杂浓度的进一步提高,薄膜缺陷增加,电子迁移率降低,其薄膜内部电子输运能力降低大于电子浓度的增加对场电子发射的贡献,导致场发射性能开始变差.     

高效率N掺杂有机电致发光器件的研制

为了改善有机电致发光器件的性能,利用Cs N_3作为N掺杂剂,以B3PYPPM为电子传输材料,制备了基于绿色磷光材料Ir(ppy)_3的高效率有机电致发光器件。针对不同N掺杂浓度和掺杂厚度的器件进行研究,最终得到最佳N掺杂器件B,器件结构为ITO/HAT-CN(5 nm)/TAPC(70 nm)/TCTA∶Ir(ppy)_3(15%,20nm)/B3PYPPM(17 nm)/B3PYPPM∶Cs N_3(10%,63 nm)/Al。实验结果表明,浓度与厚度适当的N掺杂器件能有效提高器件的电流效率和功率效率。Cs N_3作为一种高效的N掺杂剂,与电子传输材料B3PYPPM掺杂后,有效地降低了电子的注入势垒,增加了电子注入,提高了电子迁移率,改善了电子的注入和传输能力,使载流子更加平衡,从而降低了器件的开启电压和驱动电压,有效地提高了电流效率和功率效率。最佳N掺杂器件B开启电压仅为2.1 V,最大电流效率和功率效率分别为67.0 cd/A、91.1 lm/W。值得注意的是,在1 000 cd/m~2亮度下,最佳N掺杂器件B的功率效率仍能达到80.1 lm/W。     

采用Li3N n型掺杂层作为电子注入层的OLED器件研究

 相对于传统的无机半导体材料,有机半导体材料特别是有机电子传输材料的载流子浓度和迁移率较低,从而影响了有机发光器件的亮度、效率等性能.为了提高有机发光器件器件性能必须增强电子注入和传输能力,对有机电子传输材料进行n型电学掺杂能够有效地提高电子的注入和传输能力.本文利用Li3N作为n型掺杂剂,以掺杂层Alq3∶Li3N作为电子注入层,有效地提高了有机发光器件器件的性能,在掺杂浓度为5%,掺杂层厚度为10 nm时器件性能表现为最优.Li3N在空气中稳定,并且在较低的温度和压强下能分解产生Li原子和氮气,避免了采用金属掺杂剂如Li、Cs等材料时易受空气中水分和氧气影响的缺点,有利于工艺处理.     

双能谷效应对N型掺杂Si基Ge材料载流子晶格散射的影响

性能优越的Si基高效发光材料与器件的制备一直是Si基光电集成电路中最具挑战性的课题之一.Si基Ge材料不仅与成熟的硅工艺相兼容,而且具有准直接带特性,被认为是实现Si基激光器最有希望的材料.对Si基Ge材料N型掺杂的研究有利于提示出其直接带发光增强机理.本文研究了N型掺杂Si基Ge材料导带电子的晶格散射过程.N型掺杂Si基Ge材料具有独特的双能谷(Γ能谷与L能谷)结构,它将通过以下两方面的竞争关系提高直接带导带底电子的占有率:一方面,处于Γ能谷的导带电子通过谷间光学声子的散射方式散射到L能谷;另一方面,处于L能谷的导带电子通过谷内光学声子散射以及二次谷间光学声子散射或者直接通过谷间光学声子散射的方式跃迁到Γ能谷.当掺杂浓度界于10~(17)cm~(-3)到10~(19)cm~(-3)时,适当提高N型掺杂浓度有利于提高直接带Γ能谷导带底电子占有率,进而提高Si基Ge材料直接带发光效率.     

Mo掺杂4H-SiC的磁性和光学性能的第一性原理研究（英文）

基于第一性原理密度泛函理论(DFT)的广义梯度近似(GGA)的平面波赝势法(PBE),计算了4H-SiC的本征体系、过渡金属元素Mo单掺杂4H-SiC体系的电子结构、磁性和光学特性.结果表明:Mo掺杂将导致4H-SiC由本征非磁性变为p型磁性半导体材料,其带隙值由2.88 e V变为0.55 e V.当Mo掺杂浓度为1.359×10~(21)cm~(-3)时,磁矩为0.98μB,这表明掺Mo后的4H-SiC材料可以作为自旋电子元器件的备选材料.此外,Mo掺杂4H-SiC体系在(100)和(001)方向的静态介电常数分别为3.780和3.969.介质函数虚部不为0的起始点发生红移,表明掺杂使电子更容易跃迁.     

Cr掺杂浓度对AlN半金属性影响的第一性原理研究

本文基于密度泛函理论的第一性原理方法, 在广义梯度近似(GGA)下计算了掺杂过渡金属Cr原子后AlN晶体自旋极化的能带结构、分态密度等性质. 结果表明, 半金属能隙随着掺杂浓度的增大而减小. 文中以掺杂浓度为12.5%的Cr-AlN(2×2×1)为例, 分析了其自旋极化的能带结构、分态密度和磁矩等性质, 发现Cr-3d电子对自旋向下子带导带底的能量位置起决定作用. 随着掺杂浓度的增大, Cr原子间相互作用增强, Cr-3d能带向两边展宽, 导致自旋向下子带导带底的能量位置下降, 从而半金属能隙变窄.     

Ti_3(Sn_xAl_(1-x))C_2固溶体电学、力学和热学性能的理论研究

本文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对Ti_3(Sn_xAl_(1-x))C_2(x=0,0.25,0.5,0.75,1)固溶体的晶格结构、结构稳定性、电子结构、力学和热学性质进行了系统的理论研究.研究结果表明:Ti_3(Sn_xAl_(1-x))C_2固溶体具有金属性,都是热力学和力学稳定的脆性材料;Sn原子掺杂能在一定程度上提高材料的力学性能,当Sn原子掺杂浓度为0.75时有最大的体积模量,而掺杂浓度为0.5时有最大剪切模量.此外,Ti_3(Sn_xAl_(1-x))C_2固溶体都具有较高的熔点和德拜温度,其中Ti_3AlC_2,Ti3(Sn_(0.25)Al_(0.75))C_2和Ti3(Sn_(0.5)Al_(0.5))C_2在室温下的晶格热导率均能达到40 W/(m·K)以上,是良好的导热性材料.     

Sr掺杂对CaMnO_3基氧化物电子性质及热电输运性能的影响

采用密度泛函理论计算分析的方法研究了Ca位Sr掺杂的CaMnO_3基氧化物的电子性质和电性能;采用柠檬酸溶胶-凝胶法结合陶瓷烧结制备工艺制备了Ca位Sr掺杂的CaMnO_3基氧化物块体试样,分析研究了所得试样的热电传输性能.结果表明,Sr掺杂CaMnO_3氧化物仍然呈间接带隙型能带结构,带隙宽度由0.756 eV减小到0.711 eV.Sr掺杂CaMnO_3氧化物费米能级附近的载流子有效质量均得到调控,载流子浓度也有所增大.Sr比Ca具有更强的释放电子能力,其掺杂在CaMnO_3氧化物中表现为n型.Sr掺杂的CaMnO_3基氧化物材料电阻率大幅度降低,Seebeck系数绝对值较本征CaMnO_3基氧化物材料有一定程度的增大,Sr掺杂量为0.06和0.12的Ca_(1-x)Sr_xMnO_3(x=0.06,0.12)试样,其373 K的电阻率分别降低至本征CaMnO_3基氧化物材料的25%和21%,其373 K的Seebeck系数绝对值分别是本征CaMnO_3基氧化物材料的112.9%和111.1%,Sr掺杂有效提高了CaMnO_3基氧化物材料的热电性能.     

第一性原理计算绝缘体-金属转变临界掺杂浓度:Co重掺杂Si体系

基于密度泛函理论的第一性原理方法,本文旨在探索确定绝缘体-金属转变临界浓度的理论计算方法.以Co重掺杂Si为研究对象,构建并计算了10个Co不同掺杂浓度模型的晶体结构、杂质形成能及其电子性质.发现在Co掺杂Si体系的带隙中形成了杂质能级,杂质能级的位置和宽度随着Co浓度的增加呈线性变化.当Co掺杂浓度较高时杂质形成能逐渐稳定,且杂质能级穿过费米能级使体系表现出金属性.综合杂质形成能的变化趋势,以及杂质能级极小值与费米能级间的距离条件,可预测出发生绝缘体-金属转变的Co掺杂浓度为2.601Wingdings 2MC@10~(20) cm~(-3),与实验结果相一致.上述两条依据应用于S重掺杂Si体系和Se重掺杂Si体系同样成立.     

F,Al共掺杂ZnO透明导电薄膜的制备及掺杂机理研究

本文采用磁控溅射技术,对F和Al共掺杂ZnO (FAZO)薄膜进行研究,系统地研究了溅射气压对薄膜结构、形貌、光电等特性的影响.实验研究结果表明:F, Al共掺入并未改变ZnO的生长方式,所制备的薄膜都呈(002)择优生长;随着溅射气压增加, FAZO薄膜的沉积速率降低,结晶质量恶化,表面形貌由"弹坑状"逐渐变为"弹坑状"与"颗粒状"并存的形貌特性,表面粗糙度增加.在0.5 Pa时制备的FAZO薄膜性能最优,迁移率40.03 cm~2/(V·s),载流子浓度3.92×10~(20) cm~(–3),电阻率最低,为3.98×10~(–4) W·cm, 380—1200 nm平均透过率约90%.理论模拟结果表明:F和Al的共掺杂兼顾了F, Al单独掺杂的优点,克服了以往金属元素掺杂仅依靠金属元素轨道提供导电电子的不足,实现了既增加载流子浓度又减少了掺入原子各轨道间相互作用对载流子散射的影响.掺入的F 2p电子轨道对O 2p及Zn 4s电子轨道产生排斥,使它们分别下移,提供导电电子;同时掺入的Al的3s和3p电子轨道也为导电电子提供了贡献. F和Al共掺之后载流子浓度提升更加显著,导电性能增强.     

A simulation study on p-doping level of polymer host material in P3HT:PCBM bulk heterojunction solar cells

In this study,we investigate the influence of doping on the charge transfer and device characteristics parameters in the bulk heterojunction solar cells based on poly(3-hexylthiophene)(P3HT) and a methanofuUerene derivative(PCBM).Organic semiconductors are also known to be not pure and they have defects and impurities,some of them are being charged and act as p-type or n-type dopants.Calculations of the solar cell characteristics parameters versus the p-doping level have been done at three different n-dopings(N_d) that consist of 5 × 10~(17) cm~(-3),10~(18) cm~(-3),and 5 × 10~(18) cm~(-3).We perform the analysis of the doping concentration through the drift-diffusion model,and calculate the current and voltage doping dependency.We find that at three different n-dopant levels,optimum p-type doping is about N_p = 6 × 10~(18) cm~(-3).Simulation results have shown that by increasing doping level,V_(oc) monotonically increases by doping.Cell efficiency reaches its maximum at somewhat higher doping as FF has its peak at N_p = 3 × 10~(18) cm~(-3).Moreover,this paper demonstrates that the optimum value for the p-doping is about N_p = 6 × 10~(18) cm~(-3) and optimum value for n-dopant is N_d = 10~(18) cm~(-3),respectively.The simulated results confirm that doping considerably affects the performance of organic solar cells.     

Device simulation of lead-free CH_3NH_3SnI_3 perovskite solar cells with high efficiency

The lead-free perovskite solar cells(PSCs) have drawn a great deal of research interest due to the Pb toxicity of the lead halide perovskite.CH_3NH_3SnI_3 is a viable alternative to CH_3NH_3PbX_3,because it has a narrower band gap of 1.3 eV and a wider visible absorption spectrum than the lead halide perovskite.The progress of fabricating tin iodide PSCs with good stability has stimulated the studies of these CH_3NH_3SnI_3 based cells greatly.In the paper,we study the influences of various parameters on the solar cell performance through theoretical analysis and device simulation.It is found in the simulation that the solar cell performance can be improved to some extent by adjusting the doping concentration of the perovskite absorption layer and the electron affinity of the buffer and HTM,while the reduction of the defect density of the perovskite absorption layer significantly improves the cell performance.By further optimizing the parameters of the doping concentration(1.3 × 10~(16) cm~3) and the defect density(1 × 10~(15) cm~3) of perovskite absorption layer,and the electron affinity of buffer(4.0 eV) and HTM(2.6 eV),we finally obtain some encouraging results of the J_(sc) of 31.59 mA/cm~2,V_(oc) of 0.92 V,FF of 79.99%,and PCE of 23.36%.The results show that the lead-free CH_3NH_3SnI_3 PSC is a potential environmentally friendly solar cell with high efficiency.Improving the Sn~(2+) stability and reducing the defect density of CH_3NH_3SnI_3 are key issues for the future research,which can be solved by improving the fabrication and encapsulation process of the cell.     

梯度掺杂对n型异质结太阳能电池性能的影响

通过仿真软件AFORS-HET对a-Si:H(p)/i-a-Si:H/c-Si(n)异质结太阳能电池的光伏特性进行分析及优化,主要对比了a-Si:H(p)层的均匀掺杂和表面掺杂浓度D₁=1×10²⁰ cm^-3>界面掺杂浓度D₂=4×10¹⁹ cm^-3的梯度掺杂情况时的光伏特性,实现了在梯度掺杂时22.32%的光电转换效率。与均匀梯度掺杂相比,发射层的梯度掺杂除了引入一个附加电场,还优化了能带结构、光谱响应、表面复合速率。结果表明,梯度掺杂可以有效地改善电池的光电转换性能。     

Fe3O4纳米粒子对P3HT:PCBM电池的影响

为了提高太阳能电池的性能,研究磁性纳米粒子在外加磁场的作用下对聚合物太阳能电池有源层P3HT:PCBM成膜及太阳能电池性能的影响。本文采用热分解法制备了磁性Fe₃O₄纳米粒子,将不同质量分数的Fe₃O₄纳米粒子掺入到P3HT:PCBM溶液中,旋涂后在外加磁场的作用下自组成膜。通过TEM、XRD对制备的Fe₃O₄纳米粒子进行表征,并利用偏光显微镜、原子力显微镜对成膜质量进行探究。结果表明,采用热分解法制备的Fe₃O₄纳米粒子直径在10 nm左右,在外加磁场作用下,Fe₃O₄纳米粒子对成膜有一定的调控作用。当Fe₃O₄纳米粒子掺杂质量分数为1%时,太阳能电池器件的开路电压增加3.77%,短路电流增加24.93%,光电转换效率提高7.82%。     

二甲基亚砜添加剂对聚合物太阳能电池性能的影响

研究了二甲基亚砜(DMSO)掺杂浓度对基于聚(3-己基噻吩)(P3HT)和(6,6)-苯基碳60丁酸甲酯(PCBM)为有源层的聚合物太阳能电池性能影响。结果表明,掺杂DMSO可以提高聚合物太阳能电池短路电流密度和填充因子。DMSO掺杂质量比为3%时,电池短路电流密度提高到7.88 mA·cm-2,填充因子为55.5%。能量转换效率达到2.54％,相比没有掺杂DMSO的电池,能量转换效率提高了17%。傅里叶变换红外光谱被用于鉴定和分析掺杂DMSO对材料P3HT∶PCBM化学性质的影响。傅里叶变换红外光谱表明,掺杂后P3HT和PCBM的化学性质都没有改变。为分析掺杂DMSO改善器件能量转换效率的原因,通过紫外-可见光谱和电流密度-电压特性曲线分别表征器件的光吸收能力以及电致发光器件的载流子迁移率。与P3HT∶PCBM薄膜相比,P3HT∶PCBM∶DMSO薄膜在可见光范围内的吸收峰有明显红移且吸收强度增强。可见光吸收的改善是实现短路电流密度提高的有力保障。太阳能电池性能的增强是因为DMSO的掺杂提高了P3HT∶PCBM的载流子迁移率和吸收光谱宽度。     

Photoelectrochemical activity of ZnO:Ag/rGO photo-anodes synthesized by two-steps sol-gel method

This work investigated the influence of silver plasmon and reduced graphene oxide (rGO) on the photoelectrochemical performance (PEC) of ZnO thin films synthesized by the sol-gel method. The physicochemical properties of the obtained photo-anodes were systematically studied by using several characterization techniques. The x-ray diffraction analysis showed that all samples presented hexagonal wurtzite structure with a polycrystalline nature. Raman and energy dispersive x-ray (EDX) studies confirmed the existence of both Ag and rGO in ZnO:Ag/rGO thin films. The estimated grain size obtained from scanning electron microscopy (SEM) analysis decreased with Ag doping, then increased to a maximum value after rGO addition. The UV-vis transmission spectra of the as-prepared ZnO:Ag and ZnO:Ag/rGO thin films have shown a reduction in the visible range with a redshift at the absorption edges. The bandgaps were estimated to be around 3.17 eV, 2.7 eV, and 2.52 eV for ZnO, ZnO:Ag, and ZnO:Ag/rGO, respectively. Moreover, the electrical measurements revealed that the charge exchange processes were enhanced at the ZnO:Ag/rGO/electrolyte interface, accompanied by an increase in the (PEC) performance compared to ZnO and ZnO:Ag photo-anodes. Consequently, the photocurrent density of ZnO:Ag/rGO (0.2 mA·cm^-2) was around 4 and 2.22 times higher than photo-anodes based on undoped ZnO (0.05 mA·cm^-2) and ZnO:Ag (0.09 mA·cm^-2), respectively. Finally, from the flat band potential and donor density, deduced from the Mott-Schottky, it was clear that all the samples were n-type semiconductors with the highest carrier density for the ZnO:Ag/rGO photo-anode.     

掺杂PEDOT ∶PSS对聚合物太阳能电池性能影响的研究

研究了掺杂后poly(3,4-ethylene dioxythiophene):poly(styrenesulphonic acid)(PEDOT ∶PSS)电导率的变化以及掺杂PEDOT ∶PSS薄膜对聚合物太阳能电池器件性能的影响. 实验发现,向PEDOT ∶PSS中掺入极性溶剂二甲基亚砜(DMSO)明显提高了薄膜的电导率,掺杂后的电导率最大值达到1.25 S/cm,比未掺杂时提高了3个数量级. 将掺杂的PEDOT ∶PSS薄膜作为缓冲层应用于聚合物电池 (ITO/PEDOT ∶PSS/P3HT ∶PCBM/LiF/Al) 中,发现高电导率的PEDOT ∶PSS降低了器件的串联电阻,增加了器件的短路电流,从而提高了器件的性能. 最好的聚合物太阳能电池在100 mW/cm²的光照下,开路电压(V_oc)为0.63 V,短路电流密度(J_sc)为11.09 mA·cm^-2,填充因子(FF)为63.7%,能量转换效率(η)达到4.45%. 关键词： PEDOT ∶PSS 电导率 聚合物太阳能电池 能量转换效率     

In-plane oriented CH_3NH_3PbI_3 nanowire suppression of the interface electron transfer to PCBM

One-dimensional nanowire is an important candidate for lead-halide perovskite-based photonic detectors and solar cells. Its surface population, diameter, and growth direction, etc., are critical for device performance. In this research,we carried out a detailed study on electron transfer process at the interface of nanowire CH_3 NH_3 PbI_3(N-MAPbI_3)/Phenyl C61 butyric acid methyl-ester synonym(PCBM), as well as the interface of compact CH_3 NH_3 PbI_3(C-MAPbI_3)/PCBM by transient absorption spectroscopy. By comparing the carrier recombination dynamics of N-MAPbI_3, N-MAPbI_3/PCBM,C-MAPbI_3, and C-MAPbI_3/PCBM from picosecond(ps) to hundred nanosecond(ns) time scale, it is demonstrated that electron transfer at N-MAPbI_3/PCBM interface is less efficient than that at C-MAPbI_3/PCBM interface. In addition, electron transfer efficiency at C-MAPbI_3/PCBM interface was found to be excitation density-dependent, and it reduces with photo-generation carrier concentration increasing in a range from 1.0 × 1018 cm~(-3)–4.0 × 1018 cm~(-3). Hot electron transfer,which leads to acceleration of electron transfer between the interfaces, was also visualized as carrier concentration increases from 1.0 × 10~(18) cm~(-3)–2.2 × 10~(18) cm~(-3).     

Oxygen vacancies and V co-doped Co_3O_4 prepared by ion implantation boosts oxygen evolution catalysis

Introducing heteroatoms and defects is a significant strategy to improve oxygen evolution reaction(OER) performance of electrocatalysts. However, the synergistic interaction of the heteroatom and defect still needs further investigations. Herein, we demonstrated an oxygen vacancy-rich vanadium-doped Co_3O_4(V–O_v–Co_3O_4), fabricated by V-ion implantation, could be used for high-efficient OER catalysis. X-ray photoelectron spectra(XPS) and density functional theory(DFT) calculations show that the charge density of Co atom increased, and the reaction barrier of reaction pathway from O*to HOO*decreased. V–O_v–Co_3O_4 catalyst shows a low overpotential of 329 mV to maintain current density of 10 m A·cm~(-2), and a small Tafel slope of 74.5 m V·dec~(-1). This modification provides us with valuable perception for future design of heteroatom-doped and defect-based electrocatalysts.     

用于GaAs太阳能电池的NaYF4中Tb3+-Er3+耦合对的光谱转换

观测到一种以Tb³⁺-Er³⁺进行光谱转换的量子剪裁现象。一个高能紫外光子(Tb³⁺的⁷F₆→⁵L₁)被量子剪裁成两个低能光子:一个是近红外光子(Er³⁺的⁴I_9/2→⁴I_15/2),另一个是蓝色光子(Tb³⁺的⁵D₄→⁷F₆),它们两个 都可以被GaAs太阳能电池有效地吸收。量子剪裁效率高达188%,接近理论极限的200%。从Tb³⁺(⁵L₁→ ⁵D₄) 到Er³⁺(⁴I_15/2→⁴I_9/2)的能量传递的能量失配是237 cm^-1,比NaYF₄中的声子能400 cm^-1小,能量传递是近共振的。Tb³⁺施主间的能量迁移可以近似地用扩散模型处理, 从Tb³⁺-Er³⁺对之间能量传递的初始过程发现,偶极-偶极相互作用占主导地位。