Optical and thermal properties of doped semiconductor

The knowledge of doping effects on optical and thermal properties of semiconductors is crucial for the development of optoelectronic compounds. The purpose of this work is to investigate theses effects by mirage effect technique and spectroscopic ellipsometry SE. The absorption spectra measured for differently doped Si and GaAs bulk samples, show that absorption in the near IR increases with dopant density and also the band gap shifts toward low energies. This behavior is due to free carrier absorption which could be obtained by subtracting phonon assisted absorption from the measured spectrum. This carrier absorption is related to the dopant density throw a semi-empirical model.     

Effect of Si doping on optical and thermal properties of MOVPE GaN thin layers

Photothermal deflection spectroscopy is used to investigate thermal and optical properties of MOVPE grown GaN thin layers deposited on sapphire substrate. The effects of Si doping on absorption spectrum and gap energy are revealed. Also, doping-induced free carrier absorption is extracted from absorption in the sub-gap region. Moreover, the variations of photothermal signal versus modulation frequency are used to determine thermal properties of these films. The measured thermal conductivity is clearly decreased by Si doping, the main reason should be the phonon scattering on point defects.     

Y掺杂ZnO最小光学带隙和吸收光谱的第一性原理研究

对于Y掺杂ZnO,当摩尔数在0.0313-0.0625之内,Y掺杂量越增加,吸收光谱发生红移和蓝移两种不同实验结果均有文献报道.本文使用Materials Studio软件下的CASTEP模块中密度泛函理论的第一性原理平面波模守恒(Norm conserving)赝势GGA+U的方法,构建了未掺杂纤锌矿ZnO单胞以及Y掺杂ZnO的Zn_(0.9687)Y_(0.0313)O超胞、Zn_(0.9583)Y_(0.0417)O超胞和Zn_(0.9375)Y_(0.0625)O超胞模型.对掺杂前后体系的能带结构、态密度、差分电荷密度、布居值以及吸收光谱进行了计算.计算结果表明:当Y掺杂摩尔数在0.0313-0.0625之内,Y掺杂量越增加,掺杂体系的晶格常数、体积、总能量越增大,掺杂体系越不稳定、形成能越增大、掺杂越难;掺杂体系中平行于和垂直于c轴的Y-O键布居值越减小、离子键越增强、共价键越减弱、键长越变长;掺杂体系的最小光学带隙越变宽、吸收光谱发生蓝移现象越明显.吸收光谱的计算结果与实验结果相符合,合理解释了吸收光谱红移、蓝移的争论.这对制备Y掺杂ZnO短波长光学器件能起到一定的理论指导作用.     

Al-2N掺杂量对ZnO光电性能的影响

与本文相近的Al-2N掺杂量的范围内, 对ZnO掺杂体系吸收光谱分布红移和蓝移两种实验结果均有文献报道, 但是, 迄今为止对吸收光谱分布尚未有合理的理论解释. 为了解决该问题, 本文采用基于密度泛函理论的广义梯度近似 平面波超软赝势方法, 用第一性原理构建了两种不同掺杂量的Zn_0.98148Al_0.01852O_0.96296N_0.03704和Zn_0.96875Al_0.03125O_0.9375N_0.0625超胞模型. 在几何结构优化的基础上, 对模型能带结构分布、态密度分布和吸收光谱分布进行了计算. 计算结果表明, 在本文限定的掺杂量范围内, Al-2N掺杂量越增加, 掺杂体系的体积越减小, 体系总能量越升高, 体系稳定性越下降, 形成能越升高, 掺杂越难; 所有掺杂体系均转化为简并p型化半导体, 掺杂体系最小光学带隙均变窄,吸收光谱均发生红移; 同时发现掺杂量越增加, 掺杂体系最小光学带隙变窄越减弱, 吸收光谱红移越减弱. 研究表明: 要想实现Al-2N共掺在ZnO中最小光学带隙变窄、掺杂体系发生红移现象, 除了限制掺杂量外, 尺度长短也应限制; 其次, Al-2N掺杂量越增加,掺杂体系空穴的有效质量、浓度、 迁移率、电导率越减小,掺杂体系导电性能越减弱. 计算结果与实验结果的变化趋势相符合. 研究表明, Al-2N共掺在ZnO中获得的新型半导体材料可以用作低温端的温差发电功能材料.     

第一性原理研究O和S掺杂的石墨相氮化碳(g-C_3N_4)_6量子点电子结构和光吸收性质

利用密度泛函和含时密度泛函理论研究了氧(O)和硫(S)原子掺杂的石墨相氮化碳(g-C_3N_4)_6量子点的几何、电子结构和紫外-可见光吸收性质.结果表明:掺杂后(g-C_3N_4)_6量子点杂质原子周围的C-N键长发生了一定的改变,最高电子占据分子轨道-最低电子未占据分子轨道(HOMO-LUMO)能隙显著减小.形成能的计算表明O原子取代掺杂的(g-C_3N_4)_6量子点体系更稳定,且O原子更易取代N3位点,而S原子更易取代N8位点.模拟的紫外-可见电子吸收光谱表明,O和S原子的掺杂改善了(g-C_3N_4)_6量子点的光吸收,使其吸收范围覆盖了整个可见光区域,甚至扩展到了红外区.而且适当的杂质浓度使(g-C_3N_4)_6量子点光吸收在强度和范围上都得到明显改善.通过O和S掺杂的比较,发现二者在可见光区对(g-C_3N_4)_6量子点的光吸收有相似的影响,然而在长波长区域二者的影响有明显差异.总体而言,O掺杂要优于S掺杂对(g-C_3N_4)_6量子点光吸收的影响.     

EFFECTS OF BANDGAP SHRINKAGE IN FEMTOSECOND ABSORPTION SATURATION MEASUREMENTS OF GaAs FILM

Using CPM dye laser and self-mode-locked Ti sapphire laser as pump-probe optical sources, the effects of bandfilling and bandgap shrinkage on the femtosecond absorption saturation spectra of GaAs film have been studied, For exciting photon energy of 1.97eV and carrier density of 1×10¹⁸cm^-3, an optical-induced absorption increase is observed and is attributed to bandgap shrinkage, The dependence of the absorption coefficient change on the carrier temperature and the carrier densities is discussed.     

利用光声光谱研究掺硫非晶硅薄膜的吸收特性

本文考虑到薄膜样品表面的多次反射,从理论上推导了光声信号的表达式.对α-Si:H薄膜和掺硫α-Si:H薄膜随入射光波长变化的吸收系数曲线进行了测定,并获得了光学带隙与掺硫浓度的关系.     

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.     

Ab-initio calculations of bandgap tuning of In1-xGaxY (Y = N,P) alloys for optoelectronic applications

The Ⅲ-V alloys and doping to tune the bandgap for solar cells and other optoelectronic devices has remained a hot topic of research for the last few decades. In the present article, the bandgap tuning and its influence on optical properties of In_1-xGa_xN/P, where (x = 0.0, 0.25, 0.50, 0.75, and 1.0) alloys are comprehensively analyzed by density functional theory based on full-potential linearized augmented plane wave method (FP-LAPW) and modified Becke and Johnson potentials (TB-mBJ). The direct bandgaps turn from 0.7 eV to 3.44 eV, and 1.41 eV to 2.32 eV for In_1-xGa_xN/P alloys, which increases their potentials for optoelectronic devices. The optical properties are discussed such as dielectric constants, refraction, absorption, optical conductivity, and reflection. The light is polarized in the low energy region with minimum reflection. The absorption and optical conduction are maxima in the visible region, and they are shifted into the ultraviolet region by Ga doping. Moreover, static dielectric constant ε₁(0) is in line with the bandgap from Penn's model.     

Al掺杂浓度对ZnO陶瓷释能电阻材料性能的影响

为了制备ZnO释能电阻并研究Al掺杂浓度对ZnO释能电阻材料的影响,通过改进的制陶工艺制备了不同Al掺杂浓度的ZnO导电陶瓷。实验结果表明,Al掺杂浓度对ZnO释能电阻的导电性、能量密度和线性度均有较大的影响。Al的掺杂能较好地改善ZnO释能电阻的线性度,非线性系数可低至1.02;Al掺杂能很好地控制ZnO的电阻率,使其达到0.54 Ω·cm;Al掺杂还能较好地改善ZnO陶瓷的均匀性和密度,从而提高ZnO释能电阻的能量吸收密度,能量吸收密度高达720 J/cm³,较金属释能材料高出2~3倍。     

稀土硼化物LaxCe1-xB6亚微米粉的制备及光吸收研究

以稀土氧化物La₂O₃和CeO₂为稀土源, 以NaBH₄为硼源在真空环境中通过固相反应成功制备出了分散性好的单相三元La_xCe_1-xB₆亚微米粉. 系统研究了掺杂元素La对CeB₆物相, 微观结构及光吸收性能的影响. 实验结果表明, La元素的掺杂没有改变CeB₆的物相和晶体结构, 而是无序替代了Ce原子晶位. 光吸收结果表明, 随着La掺杂量的增加La_xCe_1-xB₆分散液吸收谷波长从620 nm减小到610 nm出现了蓝移现象.     

GaN晶体在飞秒紫外波段激发下的可变非线性吸收效应和光动力学过程研究

采用Z扫描和泵浦-探测技术研究了GaN薄膜在370 nm时的非线性光学效应和非线性光动力学过程。首先,基于GaN薄膜的透射光谱,结合线性光学理论分析得到了其在370 nm的线性折射率n₀、线性吸收系数α₀、光学带隙E_g等线性光学性质。采用飞秒激光Z扫描技术,得到了不同光强激发下的Z扫描实验响应结果,结合非线性光学理论提取出GaN薄膜可变的光学非线性吸收效应。在激发光子能量接近GaN带隙情况下,低光强时材料表现为饱和吸收而高光强时为反饱和吸收,这是因为低光强下单光子吸收占主导而高光强下以单光子感应自由载流子吸收为主。闭孔Z扫描测量得到了GaN薄膜的三阶非线性折射系数为n₂=-(1.0±0.1)×10-3 cm2·GW-1,它几乎比传统非线性介质的高出一个数量级。为了探究上述非线性过程的动力学弛豫时间以及进一步探究GaN薄膜非线性光动力学过程的深层物理机制,采用了交叉偏振飞秒退相泵浦探测技术观察GaN薄膜的光激发载流子动力学弛豫过程。实验结果表明,在低光强下,饱和吸收效应来源于瞬态单光子吸收,高光强下单光子感应自由载流子吸收为非瞬态光动力学过程,其自由载流子弛豫时间约为17 ps。该工作将为GaN薄膜在紫外非线性纳米器件应用以及GaN薄膜非线性过程的机制分析理解提供新的思路。     

边界对石墨烯量子点非线性光学性质的影响

石墨烯作为一种新型非线性光学材料,在光子学领域具有重要的应用前景,引起研究人员的极大兴趣.本文运用量子化学计算方法研究了边界引入碳碳双键(C=C)和掺杂环硼氮烷(B₃N₃)环对石墨烯量子点非线性光学性质和紫外-可见吸收光谱的影响.研究发现,扶手椅边界上引入C=C双键后,六角形石墨烯量子点分子结构对称性降低,电荷分布对称性发生破缺,导致分子二阶非线性光学活性增强.石墨烯量子点在从扶手椅型边界向锯齿型边界过渡的过程中,随着边界C=C双键数目的增加,六角形石墨烯量子点和B3N3掺杂六角形石墨烯量子点的极化率和第二超极化率分别呈线性增加.此外,边界对石墨烯量子点的吸收光谱也有重要影响.无论是石墨烯量子点还是B₃N₃掺杂石墨烯量子点,扶手椅型边界上引入C=C双键导致最高占据分子轨道能级升高,最低未占分子轨道能级的降低,前线分子轨道能级差减小,因而最大吸收波长发生了红移.中心掺杂B₃N₃环后会增大石墨烯量子点的分子前线轨道能级差,导致B3N3掺杂后的石墨烯量子点紫外-可见吸收光谱发生蓝移.本文研究为边界修饰调控石墨烯量子点非线性光学响应提供了一定的理论指导.     

Coherent Interband and Intersubband Dynamics in Terahertz-Driven GaAs Quantum Wells

We theoretically investigate the optical absorption spectra and charge density by subjecting a GaAs quantum well to both an intense terahertz (THz)-frequency driving field and an optical pulse within the theory of density matrix. In presence of a strong THz field, the optical transitions in quantum well subbands are altered by the THz field. The alteration has a direct impact on the optical absorption and the charge density. The excitonic peak splitting and THz optical sideband in the absorption spectra show up when changing the THz field intensity and/or frequency. The Autler-Towns splitting is a result from the THz nonlinear dynamics of confined excitons. On the other hand, the carrier charge density is created as wave packets formed by coherent superposition of several eigenstates. The charge density exhibitsquantum beats for short pulses and/or wider wells and is modulated by the THz field.     

Transmission and absorption based photoacoustic methods of determination of the optical absorption spectra of Si samples — Comparison

This paper is a comparison of two photoacoustic methods of determination of the optical absorption coefficient spectra of semiconductors illustrated with results obtained from Si samples. It presents experimental transmission and absorption photoacoustic spectra of Si samples as also the appropriate models leading to the determination of optical absorption coefficient spectra. The idea and the experimental set-up of the analyzed methods are presented in the paper too. From the fitting procedure of theoretical characteristics to experimental transmission and absorption photoacoustic spectra and after computations of the optical absorption coefficient spectra three components of the optical absorption coefficient spectra of Si samples were identified i.e. band to band transitions, Urbach tail and free carrier absorption. Their parameters are given and discussed in the paper. At the end the advantages and disadvantages of both methods are discussed. To the best of our knowledge, no such proof of the correctness of the PA method of determination of optical absorption spectra has been done.     

镧系元素掺杂TiO_2的电子和光学特性的第一性原理计算

基于密度泛函理论的第一性原理局部密度近似法,结合Hubbard U校正(LDA+U),研究了镧系元素掺杂的锐钛矿型TiO_2的取代能、热力学电荷跃迁能级和光学性质.除La之外的所有镧系元素,在掺杂时向主带隙中引入杂质态.所得取代能表明了镧系元素掺杂TiO_2的可行性.同时预测了最佳掺杂比例约为3%,由Ce、Nd、Sm、Gd或Tm掺杂引入的掺杂能级具有负U特性.另外,所得热力学跃迁能级预测了Lu在主带隙内不发生电荷跃迁.算出的光吸收系数表明镧系元素掺杂可使TiO_2具有可见光吸收性能.     

锁相热像方法实验测量Nb2O5薄膜吸收率

利用锁相热像方法定量测量了光学镀膜的吸收率。待测薄膜吸收周期调制的激光能量,在表面形成热波,将红外相机记录的热分布信号进行锁相相关处理,获得信噪比提高的热图像。采用标准吸收样品对系统进行定标,可获得光热信号幅度与样品吸收率之间的定量联系,进而在相同实验条件下测量待测样品,可通过光热信号直接计算获得其绝对吸收率。在1 060 nm波长处开展了实验研究,测量获得了不同厚度Nb₂O₅镀膜的吸收率数值,实测的吸收可达80 ppm。     

银纳米链状材料的制备及近红外吸收性质

报道了利用水/油相界面反应,采用湿化学法合成银纳米链状材料的方法,并对这种材料的近红外吸收性质和光热转换性质进行了研究。TEM分析表明,银纳米材料为链状结构,直径约为50nm,长度分布范围较宽,从几十纳米至几百纳米。这种材料具有强的近红外吸收特性,随着还原剂加入量的增加,吸收带逐渐展宽(800～1300nm),而且平坦。这种材料具有优异光热转换性质,一经808nm激光照射,温度迅速提高。该材料优异的近红外吸收和光热转换性质,使其在红外断层成像和近红外热疗等领域具有广阔的应用前景。     

简并态锗在大注入下的自发辐射谱模拟

基于费米狄拉克模型模拟了应变、温度以及掺杂对简并态锗的直接带自发辐射谱的影响.随着温度升高,更多的电子被激发到导带中,使得锗自发辐射谱的峰值强度和积分强度随温度的升高而增大.对自发辐射谱峰值强度的m因子进行计算,结果表明张应变可以显著提高锗自发辐射的温度稳定性.在相同应变水平下,由Γ-hh跃迁引起的自发辐射谱峰值强度大于Γ-lh跃迁引起的自发辐射谱峰值强度,但二者的积分强度几乎相等.此外,计算结果还证明了n型掺杂能显著提高锗的自发辐射强度.以上结果对于研究简并态半导体的自发辐射性质有重要的参考意义.     

Photothermal investigation Study of ZnO thin films: effects of Zn and O polar substrate

ZnO thin films were grown by metal-organic chemical vapor deposition on Zn- and O-polar surfaces of ZnO substrate. The effect of Zn- and O-polar substrate on the surface morphology and opto-thermal proprieties has been studied. Hall-measurements were used to determine the carrier concentration of the deposited films. Photothermal deflection spectroscopy (PDS) was used to determine the optical absorption spectrum and the gap energy by comparing experimental amplitude of the photothermal signal to the corresponding theoretical one. Thermal conductivity and diffusivity were also deduced from the photothermal deflection measurements. The found values were very low due to the thermal resistivity of the layer–substrate interface.