2D MoSe2 Structures Prepared by Atomic Layer Deposition

Here, we demonstrate the preparation of 2D MoSe₂ structures by the atomic layer deposition technique. In this work, we use ((CH₃)₃Si)₂Se as the Se precursor and Mo(CO)₆ or MoCl₅ as the Mo precursors. The X‐ray photoelectron spectroscopy (XPS) analyses of the prepared samples have revealed that using the MoCl₅ precursor the obtained structure of MoSe₂ is nearly identical to the reference powder MoSe₂ sample while the composition of the sample prepared from Mo(CO)₆ contains a significant amount of oxygen atoms. Further inspection of as‐deposited samples via scanning electron microscopy (SEM), X‐ray diffraction (XRD), and Raman spectroscopy has disclosed that the MoSe₂ structure based on MoCl₅ is formed from randomly oriented well crystalline flakes with their size ≈100 nm in contrast to the Mo–Se–O compact film originating from Mo(CO)₆.     

Nonlinear optical characteristics of monolayer MoSe2

In this study, we utilized picosecond pulses from an Nd:YAG laser to investigate the nonlinear optical characteristics of monolayer MoSe₂. Two‐step growth involving the selenization of pulsed‐laser‐deposited MoO₃ film was employed to yield the MoSe₂ monolayer on a SiO₂/Si substrate. Raman scattering, photoluminescence (PL) spectroscopy, and atomic force microscopy verified the high optical quality of the monolayer. The second‐order susceptibility χ⁽²⁾ was calculated to be ～50 pm V^?1 at the second harmonic wavelength ～810 nm, which is near the optical gap of the monolayer. Interestingly, our wavelength‐dependent second harmonic scan can identify the bound excitonic states including negatively charged excitons much more efficiently, compared with the PL method at room temperature. Additionally, the MoSe₂ monolayer exhibits a strong laser‐induced damage threshold ～16 GW cm^?2 under picosecond‐pulse excitation_. Our findings suggest that monolayer MoSe₂ can be considered as a promising candidate for high‐power, thin‐film‐based nonlinear optical devices and applications.     

Fe，Ag掺杂单层MoSe2光电性质的第一性原理计算

本文基于第一性原理分别计算了Fe, Ag掺杂对单层MoSe₂电子结构和光电效应的影响,结果表明:与本征单层MoSe₂相比,Fe, Ag掺杂体系的能带更加密集,且费米能级附近均出现了较多杂质能带;通过对分波态密度进行分析,发现其分别是由Fe-3d、Se-4p轨道和Se-4p、Mo-4d轨道所贡献.在近乎整个可见光范围内,Fe, Ag掺杂有效加强了单层MoSe₂的光响应能力,其中Ag掺杂效果最好;这可以归结于掺杂显著改变了单层MoSe₂费米能级附近的能带结构.即掺杂进一步减小了体系的带隙,更有利于电子跃迁,进而产生较大的光响应.研究结果可为单层MoSe₂在光电器件的实际应用提供一定的理论参考.     

钴掺杂MoSe2共生长中氢气的作用分析及磁电特性研究

采用原位共生长化学气相沉积法,以Co3O4、MoO3、Se粉末为前驱物,710℃下在SiO2衬底上生长掺钴MoSe2纳米薄片,分析讨论氢气含量对其生长及调节机理的影响.表面形貌分析表明,氢气的引入促进了成核所需的氧硒金属化合物以及横向生长中需要的CoMoSe化合物分子的生成;AFM(Atomic Force Microscope)结果表明氢气有利于生长单层二维超薄掺钴MoSe2.随着Co3O4前驱物用量的增加,样品的拉曼和PL(Photoluminescence)谱图分别表现出红移和蓝移现象,带隙实现从1.52—1.57 eV的调制.XPS(X-ray photoelectron spectroscopy)结果分析得到Co的元素组分比为4.4%.通过SQUID-VSM(Superconducting QUantum Interference Device)和器件电学测试分析了样品的磁电特性,结果表明Co掺入后MoSe2由抗磁性变为软磁性;背栅FETs器件的阈值电压比纯MoSe2向正向偏移5 V且关态电流更低;为超薄二维材料磁电特性研究及应用拓展提供了基础探索.     

双轴应变条件下单层MoSe2电子结构和拉曼光谱的第一性原理计算

二硒化钼的层间相互作用强,单层结构具有更低的带隙和更好的稳定性.由于独特的光学性质和优异的电学性能受到研究人员的广泛关注.本文基于密度泛函理论的第一原理,计算和分析了在双轴拉伸压缩应变条件下单层MoSe₂能带结构,拉曼光谱和声子谱的变化规律以及性质产生的原因.在拉伸压缩应变作用下,直接带隙转变为间接带隙.当拉伸应变达到12%时,材料发生半导体-金属相变.当压缩应变达到6%时,声子谱中开始出现虚频率,表明结构开始变得不稳定.     

氧离子注入微晶金刚石薄膜的微结构与光电性能研究

本文系统研究了氧离子注入剂量和退火温度对含有Si-V发光中 心的微晶金刚石薄膜的微结构和光电性能的影响. 结果表明, 氧离子注入并在较高温度退火有利于提高薄膜中Si-V中心的发光强度. 当氧离子注入剂量从10¹⁴ cm^-2增加到10¹⁵ cm^-2时, 薄膜中Si-V发光强度增强. Hall效应测试结果表明退火后薄膜的面电阻率降低. 不同温度退火时, 氧离子注入薄膜的Si-V发光强度较强时, 薄膜的面电阻率增加, 说明Si-V发光中心不利于提高薄膜的导电性能. Raman光谱测试结果表明, 薄膜中缺陷数量的增多会增强Si-V的发光强度, 而降低薄膜的导电性能. 关键词： 金刚石薄膜 氧离子注入 电学性能 Si-V缺陷     

Characteristics of nodular defect in HfO2/SiO2 multilayer optical coatings

Laser-induced damage is associated with nodular defects in HfO₂/SiO₂ multilayer films. In order to investigate the damage characteristics of HfO₂/SiO₂ multilayer mirrors and find the information of improving laser-induced damage threshold, nodular defects are characterized by multiple analytical techniques; the damage morphologies induced by nodular-ejections are presented; the depths of nodular-ejection pits are investigated; the laser-induced damage threshold of zero probability and the stabilities of nodular-ejection pits exposed to repetitive illuminations are studied. Results show that domes in the film surface are nodular defects. Reliable depth information of nodular-ejection pits is obtained by counting layers from the damage edge. The depth statistical result implies nodular defects in these samples are usually originated from deep seeds. Some process optimizations suggestions are given based on the depth information. A simple tractable method is proposed to determine the functional damage threshold of these HfO₂/SiO₂ multilayer films basing on the damage experiments.     

Suppression of persistent photoconductivity in high gain Ga2O3 Schottky photodetectors

The defect-related photoconductivity gain and persistent photoconductivity (PPC) observed in Ga₂O₃ Schottky photodetectors lead to a contradiction between high responsivity and fast recovery speed. In this work, a metal-semiconductor-metal (MSM) Schottky photodetector, a unidirectional Schottky photodetector, and a photoconductor were constructed on Ga₂O₃ films. The MSM Schottky devices have high gain (> 13) and high responsivity (> 2.5 A/W) at 230-250 nm, as well as slow recovery speed caused by PPC. Interestingly, applying a positive pulse voltage to the reverse-biased Ga₂O₃/Au Schottky junction can effectively suppress the PPC in the photodetector, while maintaining high gain. The mechanisms of gain and PPC do not strictly follow the interface trap trapping holes or the self-trapped holes models, which is attributed to the correlation with ionized oxygen vacancies in the Schottky junction. The positive pulse voltage modulates the width of the Schottky junction to help quickly neutralize electrons and ionized oxygen vacancies. The realization of suppression PPC functions and the establishment of physical models will facilitate the realization of high responsivity and fast response Schottky devices.     

Determination of trapping parameters in n-Ga4Se3S by thermally stimulated current measurements

Thermally stimulated current (TSC) measurements were carried out on as-grown n-Ga₄Se₃S layered crystals in the temperature range 10–300 K. The experimental data were analysed by using different heating rates, initial rise, curve fitting and isothermal decay methods. The results of the analysis showed good agreement with each other. The measurements revealed the presence of one trapping level with activation energy of 23 meV. The corresponding capture cross-section and concentration of traps were found to be 2.2 × 10^?23 cm² and 2.9 × 10¹¹ cm^?3, respectively. TSC experiments showed the presence of an exponential distribution of electron-trapping states in Ga₄Se₃S crystal. The variation of one order of magnitude in the trap density for every 34 meV was obtained.     

Fast and slow lifetime degradation in boron‐doped Czochralski silicon described by a single defect

A demonstration that boron–oxygen related degradation in boron‐doped Czochralski silicon could be caused by a single defect with two trap energy levels is presented. In this work, the same two‐level defect can describe the fast and slow lifetime decay with a capture cross‐section ratio of electrons and holes for the donor level of σ_n/σ_p = 19 ± 4. A model is proposed for the multi‐stage degradation involving a single defect, in which the product of the slow reaction is a reactant in the fast reaction. After thermal processing, a population of interstitial oxygen (O_i) exists in a certain state (the precursor state) that can rapidly form defects (fast degradation) and another population of O_i exists in a state that is required to undergo a slow transformation into the precursor state before defect formation can proceed (slow degradation). Kinetic modelling is able to adequately reproduce the multi‐stage degradation for experimental data. Dark annealing is also shown to impact the extent of ‘fast’ degradation. By decreasing the dark annealing time on pre‐degraded wafers, a more severe ‘fast’ degradation of the samples can be enabled during subsequent illumination, consistent with this theory. The paper then discusses possible candidates for the chemical species involved. (© 2016 WILEY‐VCH Verlag GmbH &Co. KGaA, Weinheim)     

FTIR研究快中子辐照直拉硅中的VO2

快中子辐照直拉硅(CZ-Si)经400-450℃热处理后，空位-双氧复合体(VO2)是其主要的缺陷．在300-500℃热处理快中子辐照的CZ-Si后，IR光谱中有919．6cm^-1和1006cm^-1两个吸收峰伴随VO2(889cm^-1)出现，这两个IR吸收峰是VO2的一种亚稳态缺陷(O-V-O)引起的，此缺陷态是由一个VO(A中心)与次临近的一个间隙氧原子(Oi)相互作用所形成的．在300℃延长退火时间或升高退火温度，都会使(O-V-O)转变为稳态VO2．辐照剂量在10^19数量级，经400-450℃热处理所形成的缺陷主要为多空位型，而VO2被抑制．     

The defect structure of CuInS2. part I: Intrinsic defects

Combining the studies of electrical, photoluminescence and stoichiometric analyses, the defect structure of undoped CuInS₂ is revealed. For a multilevel system such as CuInS₂, the ionization energies were determined to be 0.038, 0.068 and 0.145eV for the sulfur vacancy, indium interstitial and indium occupying the copper vacancy, respectively. A defect model based on deviation from the ideal chemical formula was developed to illustrate the self-compensation effects, in which “quantitative” investigations of the structural defects in undoped CuInS₂ crystals are provided.     

Interfacial defect engineering and photocatalysis properties of hBN/MX2 (M = Mo,W, and X = S,Se heterostructures

Van der Waals (VDW) heterostructures have attracted significant research interest due to their tunable interfacial properties and potential applications in many areas such as electronics, optoelectronic, and heterocatalysis. In this work, the influences of interfacial defects on the electronic structures and photocatalytic properties of hBN/MX₂ (M = Mo, W, and X=S, Se) are studied using density functional theory calculations. The results reveal that the band alignment of hBN/MX₂ can be adjusted by introducing vacancies and atomic doping. The type-I band alignment of the host structure is maintained in the heterostructure with n-type doping in the hBN sublayer. Interestingly, the band alignment changed into the type-II heterostructrue due to V_B defect and p-type doping is introduced into the hBN sublayer. This can conduce to the separation of photo-generated electron-hole pairs at the interfaces, which is highly desired for heterostructure photocatalysis. In addition, two Z-type heterostructures including hBN(Be_B)/MoS₂, hBN(Be_B)/MoSe₂, and hBN(V_N)/MoSe₂ are achieved, showing the decreasing of band gap and ideal redox potential for water splitting. Our results reveal the possibility of engineering the interfacial and photocatalysis properties of hBN/MX₂ heterostructures via interfacial defects.     

Ce、Ga、La掺杂二维SnO2电子结构及光电性质的第一性原理研究

二维材料具有优异的光学、力学、热学、磁学等性质,成为研究的热点之一. SnO₂薄膜中的电子迁移率非常高,兼具透明和良好的导电性能,是一种性能绝佳的半导体材料.本文用密度泛函理论框架下的第一性原理研究了二维SnO₂及其掺杂体系的电子结构、电子态密度、导电性能及光学性质,计算结果表明：相比较于三维SnO₂,二维SnO₂的费米能级附近产生很多杂质能级,提高了载流子浓度,带隙明显变窄,电子的局域性增强,导带中电子的有效质量增加了,电子跃迁更容易发生,增加了材料的导电性能;二维SnO₂比三维SnO₂材料的电极化能力强,在红外区、可见光区、紫外区域的光子吸收性能更优异,光电导率更高,更有利于光生电子-空穴对的分离和迁移,即可以有效地提高其光电转换效率,其中掺杂La元素能更好地提高在红外区、可见光区及紫外区吸收光子的能力,更有利于光电转换的效率,提高导电性.     

Strain engineering of electronic and magnetic properties of Ga_2S_2 nanoribbons

Using first-principles calculations, we study the tailoring of the electronic and magnetic properties of gallium sulfide nanoribbons(Ga_2S_2NRs) by mechanical strain. Hydrogen-passivated armchair-and zigzag-edged NRs(ANRs and ZNRs)with different widths are investigated. Significant effects in band gap and magnetic properties are found and analyzed. First,the band gaps and their nature of ANRs can be largely tailored by a strain. The band gaps can be markedly reduced, and show an indirect-direct(I-D) transition under a tensile strain. While under an increasing compressive strain, they undergo a series transitions of I-D-I-D. Five strain zones with distinct band structures and their boundaries are identified. In addition,the carrier effective masses of ANRs are also tunable by the strain, showing jumps at the boundaries. Second, the magnetic moments of(ferromagnetic) ZNRs show jumps under an increasing compressive strain due to spin density redistribution,but are unresponsive to tensile strains. The rich tunable properties by stain suggest potential applications of Ga_2S_2 NRs in nanoelectronics and optoelectronics.     

含缺陷的二维CuI光电性质的第一性原理计算

基于密度泛函理论计算了本征缺陷时二维CuI的光电特性,分析了能带结构以及复介电函数.本征2D CuI的带隙值为1.56 eV,为直接带隙半导体;I和Cu缺陷的引入使2D CuI的带隙值小,Cu缺陷的引入并未改变2D CuI的带隙方式,而I缺陷的引入使2D CuI变为间接带隙半导体.光学性质计算结果表明本征2D CuI的静介电函数为2.47, I缺陷的引入对2D CuI的静介电函数影响较小,但是在Cu缺陷时2D CuI的静介电函数急剧增大.     

N2分压对ZrN/WN纳米多层膜缺陷性质与力学性能的影响

利用射频磁控溅射系统在不同N₂分压的条件下，制备了一系列ZrN/WN纳米多层膜.借助慢正电子湮没技术分析了样品的缺陷性质，采用纳米压痕仪研究了多层膜的力学性能.结果发现：N₂分压为0.4Pa的多层膜具有最小的空位型缺陷浓度，其中心层和膜基结合层的平均S参数分别为0.4402和0.4641，而较低或较高的N₂分压都可能导致空位型缺陷浓度的增加.随着空位型缺陷浓度的减小，多层膜的硬度和临界载荷增大.对于空位型缺陷浓度最小的多层膜，其硬度和临界载荷达到最大值，分别为34.8GPa和100mN，说明较低的缺陷浓度有利于提高多层膜的力学性能. 关键词： ZrN/WN纳米多层膜 缺陷性质 力学性能 慢正电子湮没     

VO2薄膜表面氧缺陷的修复:F4TCNQ分子吸附反应

VO₂表面氧缺陷的存在对VO₂材料具有显著的电子掺杂效应, 极大地影响材料的本征电子结构和相变性质. 通过2, 3, 5, 6-四氟-7, 7', 8, 8'-四氰二甲基对苯醌(F₄TCNQ)分子表面吸附反应, 可以有效消除表面氧缺陷及其电子掺杂效应. 利用同步辐射光电子能谱和X射线吸收谱原位研究了修复过程中电子结构的变化以及界面的化学反应, 发现这种方式使得VO₂薄膜样品氩刻后得到的V³⁺失去电子成功地被氧化成原先的V⁴⁺, 同时F₄TCNQ分子吸附引起电子由衬底向分子层转移, 界面形成带负电荷的分子离子物种. 受电化学性质的制约, F₄TCNQ分子吸附反应修复氧缺陷较氧气氛退火更安全有效, 不会引起表面过度氧化形成V₂O₅.