Dynamics of hydrogen in hydrogenated amorphous silicon

The problem of hydrogen diffusion in hydrogenated amorphous silicon (a-Si:H) is studied semiclassically. It is found that the local hydrogen concentration fluctuations-induced extra potential wells, if intense enough, lead to the localized electronic states in a-Si:H. These localized states are metastable. The trapping of electrons and holes in these states leads to the electrical degradation of the material. These states also act as recombination centers for photo-generated carriers (electrons and holes) which in turn may excite a hydrogen atom from a nearby Si-H bond and breaks the weak (strained) Si-Si bond thereby apparently enhancing the hydrogen diffusion and increasing the light-induced dangling bonds.     

碳纳米管包裹的硅纳米线复合结构的热稳定性研究

采用经典分子动力学方法模拟一定直径[111]晶向的硅纳米线填充不同扶手椅型单壁碳纳米管复合结构的加热过程, 通过可视化和能量分析的方法判断复合结构中硅纳米线和碳纳米管的热稳定性. 通过讨论碳纳米管的空间限制作用和分子间相互作用力的关系, 对碳纳米管和硅纳米线的热稳定性变化进行初步解释. 研究发现碳纳米管中硅纳米线的热稳定性和碳纳米管的直径关系密切: 当管径较小时, 硅纳米线的热稳定性有所提高, 当管径增大到一定大小时, 硅纳米线的热稳定性会突然显著地下降, 直到硅纳米线与管壁不存在分子间相互作用力, 硅纳米线的热稳定性才会恢复. 而硅纳米线填充到碳纳米管中对碳纳米管的热稳定性有着明显的降低作用.     

Effects of high hydrogen dilution ratio on optical properties of hydrogenated nanocrystalline silicon thin films

Hydrogenated nanocrystalline silicon thin films were prepared by plasma enhanced vapor deposition technique. In our experiment, hydrogen dilution ratio R_H was changed mainly, while the other parameters, such as the radio frequency power, the direct current bias value, the chamber pressure, the total gas flow and the substrate temperature were kept constant. The film's surface topography was gained by AFM. The chemical bond was confirmed by Fourier transform infrared spectra. The optical properties were characterized by transmission spectra. To consider absorption peak of stretching vibration mode of SiH₃ at 2140 cm⁻¹ and to reduce the calculation error, a hydrogen content calculation method was proposed. Effects of hydrogen dilution ratio on the deposition rate v and hydrogen content C_H were investigated. The bonding mode and the force constants k of chemical bond, the structural factor f in films were changed by high hydrogen dilution ratio, which gave rise to the shift of absorption peak of infrared stretching mode and the decrease of optical band gap E_g.     

A comparison study on the electronic structures,lattice dynamics and thermoelectric properties of bulk silicon and silicon nanotubes

In order to investigate the mechanism of the electron and phonon transport in a silicon nanotube(SiNT),the electronic structures,the lattice dynamics,and the thermoelectric properties of bulk silicon(bulk Si)and a SiNT have been calculated in this work using density functional theory and Boltzmann transport theory.Our results suggest that the thermal conductivity of a SiNT is reduced by a factor of 1,while its electrical conductivity is improved significantly,although the Seebeck coefficient is increased slightly as compared to those of the bulk Si.As a consequence,the figure of merit(ZT)of a SiNT at 1200 K is enhanced by 12 times from 0.08 for bulk Si to 1.10.The large enhancement in electrical conductivity originates from the largely increased density of states at the Fermi energy level and the obviously narrowed band gap.The significant reduction in thermal conductivity is ascribed to the remarkably suppressed phonon thermal conductivity caused by a weakened covalent bonding,a decreased phonon density of states,a reduced phonon vibration frequency,as well as a shortened mean free path of phonons.The other factors influencing the thermoelectric properties have also been studied from the perspective of electronic structures and lattice dynamics.     

Photoluminescence analyses of hydrogenated amorphous silicon nitride thin films

Silicon-rich hydrogenated amorphous silicon nitride (a-SiN_x:H) films were grown by plasma enhanced chemical vapor deposition (PECVD) with different r=NH₃/SiH₄ gas flow ratios. The optical absorption characteristics were analyzed by Fourier transform infrared (FTIR) and UV-visible transmittance spectroscopies. The recombination properties were investigated via photoluminescence (PL) measurements. As r was increased from 2 to 9, the PL emission color could be adjusted from red to blue with the emission intensity high enough to be perceived by naked eye at room temperature. The behaviors of the PL peak energy and the PL band broadness with respect to the optical constants were discussed in the frame of electron-phonon coupling and band tail recombination models. A semiquantitative analysis supported the band tail recombination model, where the recombination was found to be favored when the carriers thermalize to an energy level at which the band tail density of states (DOS) reduces to some fraction of the relevant band edge DOS. For the PL efficiency comparison of the samples with different nitrogen contents, the PL intensity was corrected for the absorbed intensity fraction of the incident PL excitation source. The resulted correlation between the PL efficiency and the subgap absorption tail width further supported the band tail recombination model.     

Spectral variations in the optical transition matrix element and their impact on the optical properties associated with hydrogenated amorphous silicon

Using an empirical model for the density of states functions associated with hydrogenated amorphous silicon, in conjunction with an elementary model for the optical transition matrix elements, we aim to explore how variations in the matrix elements impact upon the spectral dependence of the optical properties associated with this material. We also wish to ascertain as to whether or not the hydrogenated amorphous silicon mobility gap result suggested by Jackson et al. [W.B. Jackson, S.M. Kelso, C.C. Tsai, J.W. Allen, S.-J. Oh, Phys. Rev. B 31 (1985) 5187] is consistent with the results of the experiment. We find that the mobility gap value suggested by Jackson et al. is too large. An upper bound on the mobility gap associated with hydrogenated amorphous silicon of 1.68 eV is suggested instead. Electrical measurements performed on undoped hydrogenated amorphous silicon yield a mobility gap value that is consistent with this bound.     

Influence of the deposition parameters on the transition region of hydrogenated silicon films growth

Hydrogenated microcrystalline and amorphous silicon thin films were prepared by very high frequency plasmaenhanced chemical vapour deposition （VHF PECVD） by using a mixture of silane and hydrogen as source gas. The influence of deposition parameters on the transition region of hydrogenated silicon films growth was investigated by varying the silane concentration （SC）, plasma power （Pw）, working pressure （P）, and substrate temperature （Ts）. Results suggest that SC and Ts are the most critical factors that affect the film structure transition from microcrystalline to amorphous phase. A narrow region in the range of SC and Ts, in which the rapid phase transition takes place, was identified. It was found that at lower P or higher Pw, the transition region is shifted to larger SC. In addition, the dark conductivity and photoconductivity decrease with SC and show sharp changes in the transition region. It proposed that the transition process and the transition region are determined by the competition between the etching effect of atomic hydrogen and the growth of amorphous phase.     

硅纳米颗粒在碳纳米管表面生长的分子动力学模拟

采用分子动力学模拟方法研究了硅纳米颗粒在碳纳米管上的生长，并分析了这种复合材料的基本结构.研究表明，由于硅原子和碳纳米管之间的相互作用以及碳纳米管的巨大的表面曲率，硅原子在碳纳米管表面不是形成覆盖碳纳米管的二维薄膜，而是生成具有三维结构的硅纳米颗粒.小纳米颗粒的结构和无基底条件下生成的颗粒结构基本一致.对于大纳米颗粒，不同于无基底条件下形成的球状纳米晶体硅结构，硅纳米颗粒沿管轴方向伸长，其结构为类似于硅晶体的无定形网络结构. 关键词： 纳米颗粒 碳纳米管 硅 分子动力学模拟     

扶手椅型硅纳米管的电学性质研究

本文采用密度泛函理论的第一性原理方法,对手性指数m=n=K（K为3～15的整数）的扶手型硅纳米管的能带结构和态密度进行了研究。计算结果表明,扶手型（3,3）硅纳米管为间接带隙结构,其余均为直接带隙结构;随着手性指数的增加,硅纳米管的直径增大,硅纳米管的禁带宽度逐渐减小,且导带逐渐下移,总态密度图峰值强度增大;扶手型（3,3）硅纳米管的禁带宽度最大;扶手型（13,13）硅纳米管的禁带宽度最小,说明其导电性优于其他手性指数的扶手椅型硅纳米管;同时,扶手型（4,4）硅纳米管的导带和价带出现重叠,说明扶手型（4,4）硅纳米管为金属性纳米管;态密度图表明扶手型（9,9）硅纳米管的价带顶主要由Si-3p电子态构成,导带底由Si-3p态电子和Si-3s态电子共同构成。     

Nanoindentation of hydrogenated amorphous silicon

Nanoindentation was carried out on thin films of hydrogenated amorphous silicon (a-Si:H) prepared by plasma-enhanced chemical vapor deposition. The composite values of elastic (Young's) modulus, E _c, and hardness, H _c, of the film/substrate system were evaluated from the load–displacement curves using the Oliver–Pharr approach. The film-only parameters were obtained employing the extrapolation of the depth profiles of E _c and H _c. Scanning probe microscopy was employed to image the nanoindenter impressions and to estimate the effect of film roughness and material pile-up on the testing results. It was established that the elastic modulus of thin a-Si:H films is in the range 117–131 GPa, which is lower than for crystalline silicon. In contrast, the values of hardness are in the range 12.2–12.7 GPa, which is comparable to crystalline silicon and higher than for hydrogen-free amorphous silicon. It is suggested that the plastic deformation of a-Si:H proceeds through plastic flow and it is the presence of hydrogen in the amorphous matrix that leads to a higher hardness.     

Ultrafast carrier dynamics in wide gap hydrogenated amorphous silicon

We report on picosecond and femtosecond pump and probe measurements of the dynamics of photoexcited carriers in wide gap a-Si : H prepared by microwave electron–cyclotron resonance plasma-enhanced chemical-vapour-deposition. We interpret the picosecond dynamics of transient absorption under strong picosecond excitation in terms of a bimolecular recombination process with the rate constant B≈5×10⁻¹⁰ cm³ s⁻¹, followed by a slower nanosecond decay. In the femtosecond measurements, we observed an initial decay with effective time constant ≈20 ps. We have not found any change in the picosecond dynamics when tuning the excitation wavelength through photoluminescence (PL) excitation spectrum profile. The ultrafast dynamics do not differ in the samples with PL efficiency differing in more than one order of magnitude, and they agree well with those in standard a-Si : H.     

Electric field-induced unzipping of hydrogenated carbon nanotubes into graphene nanoribbons

We have investigated the electric field effect on horseshoe-shape carbon nanotubes (CNTs) resulting from hydrogen adsorption on the single-wall armchair (n,n)CNTs with 6 ≤ n ≤ 16 by using the density functional theory calculations. The horseshoe-shape CNT is completely unzipped into a graphene nanoribbon upon applying a critical electric field, which decreases with increasing CNT diameter, thus enabling one to select a nanoribbon width. A simple model based on the tensile force exerted on the tube walls by the applied electric field was introduced to understand the CNT-diameter dependence of the critical field.     

氢化二维过渡金属硫化物的稳定性和电子特性:第一性原理研究

用氢对单层二维过渡金属硫化物(TMDs)进行功能化是调节单层TMDs电子性质的既有效又经济的方法.采用密度泛函理论,对单层TMDs (MX_2 (M=Mo, W; X=S, Se, Te))的稳定性和电子性质进行理论研究,发现在单层MX_2 的层间有一个比其表面更稳定的氢吸附位点.当同阳离子时,随着阴离子原子序数的增加, H原子与MX_2 层的结合越强,氢化单层MX_2 结构越稳定;相反,同阴离子时,随着阳离子原子序数的增加, H原子与MX_2 层的结合越弱.氢原子从MoS_2的表面经层间穿越到另一表面的扩散势垒约为0.9 eV.氢化对单层MX_2 的电子特性也会产生极大的影响,主要表现在氢化实现了MX_2 体系从无磁性到磁性体系的过渡.表面氢化会使MX_2 层的带隙急剧减小,而层间氢化使MX_2 的电子结构从半导体转变为金属能带.     

Structure and magnetic properties of FeCo nanoparticles encapsulated in carbon nanotubes grown by microwave plasma enhanced chemical vapor deposition

Plasma enhanced chemical vapor deposition is a simple technique for preparing magnetic nanoparticles encapsulated in carbon nanotubes. We employed alloy catalysts when growing carbon nanotubes to control the composition and magnetic properties of encapsulated nanoparticles. Single-crystal nanoparticles were successfully encapsulated in carbon nanotubes, and their crystal structure varied depending on the composition of the alloy catalysts. The coercive force of nanoparticles also varied according to the composition of the catalysts.     

Ni原子链填充碳纳米管的能量、电子结构和磁性的第一性原理计算

在广义梯度近似(GGA)下,利用密度泛函理论(DFT)框架下的第一性原理投影缀加波(PAW)赝势方法,研究了单根Ni原子链填充扶手椅型(n,n)(5≤n≤9)单壁碳纳米管的能量、电子结构和磁性.结果表明(5,5)碳纳米管直径过小排斥Ni原子链的插入,(6,6)碳纳米管是容纳Ni原子链的最小碳纳米管,特别是Ni原子链位于其中心轴线上时的形成能最低.以Ni@(6,6)和Ni@(7,7)系统为例,计算并分析了其自旋极化能带结构,电子总态密度,分波态密度和磁性,发现Ni原子的3d态电子 关键词： Ni原子链 碳纳米管 电子结构 磁性能     

P掺杂硅纳米管电子结构与光学性质的研究

采用基于密度泛函理论的第一性原理计算,研究了P掺杂对单壁扶手型硅纳米管电子结构和光学性质的影响.结果表明:经过P掺杂,单壁扶手型硅纳米管的能带结构从间接带隙变为直接带隙,其价带顶主要由Si-3p态电子构成,导带底主要由Si-3p态电子和Si-3s态电子共同决定;同时通过P掺杂,使单壁扶手型硅纳米管的禁带宽度变窄,导电性增强,吸收光谱产生红移.研究结果为硅纳米管在光电器件方面的应用提供了理论基础.     

Enhanced etching of silicon didioxide guided by carbon nanotubes in HF solution

This paper describes a new method to create nanoscale SiO₂ pits or channels using single-walled carbon nanotubes (SWNTs) in an HF solution at room temperature within a few seconds. Using aligned SWNT arrays, a pattern of nanoscale SiO₂ channels can be prepared. The nanoscale SiO₂ patterns can also be created on the surface of three-dimensional (3D) SiO₂ substrate and even the nanoscale trenches can be constructed with arbitrary shapes. A possible mechanism for this enhanced etching of SiO₂ has been qualitatively analysed using defects in SWNTs, combined with H₃O⁺ electric double layers around SWNTs in an HF solution.     

The role that conduction band tail states play in determining the optical response of hydrogenated amorphous silicon

We aim to explore the role that conduction band tail states play in shaping the optical response of hydrogenated amorphous silicon. We do so within the framework of an empirical model for the valence band and conduction band density of states functions, one that considers valence band band, valence band tail, conduction band band, and conduction band tail states. We examine the sensitivity of the joint density of states function to variations in the conduction band tail breadth, all other parameters being held fixed at their nominal hydrogenated amorphous silicon values. We find that when the conduction band tail is narrower than the valence band tail, its role in shaping the corresponding spectral dependence of the joint density of states function is relatively minor. This justifies the use of a simplified empirical model for the density of states functions that neglects the presence of the conduction band tail states in the characterization of the optical response of this material. Experimental data corresponding to hydrogenated amorphous silicon, demonstrating that the conduction band tail breadth is always less than the valence band tail breadth for this material, is then presented. Finally, fundamental reasons for the observed asymmetry in the band tail breadths are reviewed.     

非晶/微晶相变域硅薄膜及其太阳能电池

采用甚高频等离子体增强化学气相沉积（VHF-PECVD）法，成功制备出从非晶到微晶过渡区 域的硅薄膜. 样品的微结构、光电特性及光致变化的测量结果表明这些处于相变域的硅薄膜 兼具非晶硅优良的光电性质和微晶硅的稳定性. 用这种两相结构的材料作为本征层制备了p- i-n太阳能电池，并测量了其稳定性. 结果在AM15(100mW/cm²) 的光强下曝光 800—5000min后，开路电压略有升高，转换效率仅衰退了29%. 关键词： 相变域硅薄膜 光电特性 太阳能电池     

Transition metal dichalcogenides (TMDCs) heterostructures: Optoelectric properties

Transition metal dichalcogenides (TMDCs) have suitable and adjustable band gaps, high carrier mobility and yield. Layered TMDCs have attracted great attention due to the structure diversity, stable existence in normal temperature environment and the band gap corresponding to wavelength between infrared and visible region. The ultra-thin, flat, almost defect-free surface, excellent mechanical flexibility and chemical stability provide convenient conditions for the construction of different types of TMDCs heterojunctions. The optoelectric properties of heterojunctions based on TMDCs materials are summarized in this review. Special electronic band structures of TMDCs heterojunctions lead to excellent optoelectric properties. The emitter, p-n diodes, photodetectors and photosensitive devices based on TMDCs heterojunction materials show excellent performance. These devices provide a prototype for the design and development of future high-performance optoelectric devices.