Mn掺杂对半金属铁磁体Fe_2Si电磁特性的影响

此文用基于密度泛函理论第一性原理的贋势平面波方法,计算了Fe_2Si及Mn掺杂Fe_2Si体系的能带结构、电子态密度和磁学特性,分析了不同位置Mn掺杂对Fe_2Si电磁特性的影响,获得了纯的和不同位置Mn掺杂的Fe_2Si体系是铁磁体,自旋向上的能带结构穿过费米面表现金属特性,纯Fe_2Si的半金属隙为0.164e V;Mn掺杂在Fe1位时,自旋向下部分转变为A-M间的间接带隙半导体,体系呈现半金属特性,此时磁矩为2.00μB,是真正的半金属性铁磁体;掺杂在Fe2位时,自旋向下部分的带隙值接近于0,体系呈现金属特性;掺杂在Fe3位时,自旋向下部分转变为L-L间的直接带隙半导体,体系呈现半金属特性等有益结果 .自旋电荷密度分布图表明Mn原子的3d电子比较局域,和周围原子成键时3d电子更倾向于形成共价键.体系的半金属性和磁性主要来源于Fe-3d电子与Mn-3d电子之间的d-d交换,Si-3p电子与Fe、Mn-3d电子之间的p-d杂化.这些结果为半金属铁磁体Fe_2Si的电磁调控提供了有效的理论指导.     

Effect of Si addition on the stability of Al-10Ti-5Cu-xSi alloy/SiC interface

The effect of Si addition on the interfacial stability of Al-10Ti-5Cu-xSi (x = 0, 5, 10, 15) alloy/SiC is investigated. SiC and the Al-10Ti-5Cu-xSi alloys were compacted to obtain a stable interface with 10 wt% Si. Analysis of the processing conditions and the microstructures indicated that an excellent Ti₃SiC₂ phase had been formed and the deleterious Al₄C₃ phase had been eliminated successfully by the addition of 10 wt% Si to the Al-10Ti-5Cu alloy. Formation of Ti₃SiC₂ increased at first and then decreased, while the formation of Al₄C₃ was gradually inhibited with increasing Si content. Ti₃SiC₂ possesses good chemical stability, and flexibility. However, Al₄C₃ degrades within few days, in composites exposed to ambient conditions. The presence of Ti₃SiC₂ at the interface and the elimination of Al₄C₃ together ameliorate the bonding of Al-10Ti-5Cu-xSi alloy to SiC, thereby improving the interfacial stability of Al-10Ti-5Cu-xSi/SiC.     

硅纳米线和聚3-十二烷基噻吩混合薄膜在场效应晶体管中的应用研究

为了提高聚3-十二烷基噻吩的场效应迁移率, 将硅纳米线混入聚3-十二烷基噻吩的溶液中制成薄膜. 退火后的聚3-十二烷基噻吩能够自组装成有序的微晶结构, 有利于电子传输. 聚3-十二烷基噻吩薄膜在场效应晶体管中能够获得0.015 cm²·V^-1·s^-1的迁移率, 而混合薄膜能够获得高达0.68 cm²·V^-1·s^-1的迁移率. 这是因为硅纳米线优异的电子传输性能使得电子通过硅纳米线就像通过快速通道一样, 从而能够缩短电子在场效应晶体管中的传输时间, 提高传输速度. 此外, 使用离子胶作为介电层也能够提升场效应晶体管的性能, 混合薄膜能够获得高达6.2 cm²·V^-1·s^-1的迁移率.     

钼网衬底上大面积硅纳米线的制备及其光催化性能研究

硅纳米材料广泛应用于光功能导向的各个领域,发展针对光功能应用及一维硅纳米结构的规模化可控制备方法,实现硅纳米结构的宏量制备,将为硅纳米结构的应用提供材料保障。本文采用简单的化学气相沉积法成功地在Mo网衬底上制备了大面积的硅纳米线(SiNWs),并通过扫描电子显微镜、透射电子显微镜、X射线粉末衍射仪、拉曼光谱仪,对制备的SiNWs进行了详细的研究。通过在低功率紫外光照射下SiNWs对罗丹明B和甲基蓝的光降解能力的研究,发现在Mo网衬底上生长的SiNWs对于有机染料具有很好的降解能力。     

Tb掺杂Si纳米线的光致发光特性

以金属Au-Al为催化剂,在温度为1 100 ℃,N₂气流量为1 500 sccm、生长时间为30 min,从Si(100)衬底上直接生长了直径约为50～120 nm、长度为数百纳米的高密度、大面积的Si纳米线。然后,利用Tb₂O₃在不同温度(1 000～1 200 ℃)、掺杂时间(30～90 min)和N₂气流量(0～1 000 sccm)等工艺条件下对Si纳米线进行了Tb掺杂。最后,对Si(100)衬底进行了Tb掺杂对比。室温下,利用荧光分光光度计(Hitachi F-4600) 测试了Tb掺杂Si纳米线的光致发光特性。实验研究了不同掺杂工艺参数(温度、时间和N₂气流量)对Tb3+绿光发射的影响。根据Tb3+能级结构和跃迁特性对样品的发射光谱进行了分析。结果表明,在温度为1 100 ℃,N₂气流量为1 500 sccm、时间为30 min等条件下制备的Si纳米线为掺杂基质,Tb掺杂温度为1 100 ℃,N₂气流量为1 000 sccm、光激发波长为243 nm时,获得了最强荧光发射,其波长为554 nm(5D₄→7F₅),同时还出现强度相对较弱的494 nm(5D₄→7F₆),593 nm(5D₄→7F₄)和628 nm(5D₄→7F₃)三条谱带。Tb掺杂的体Si衬底在波长554 nm处仅有极其微弱的光致发光峰。     

Stress induced phase transitions in silicon

Silicon has a tremendous importance as an electronic, structural and optical material. Modeling the interaction of a silicon surface with a pointed asperity at room temperature is a major step towards the understanding of various phenomena related to brittle as well as ductile regime machining of this semiconductor. If subjected to pressure or contact loading, silicon undergoes a series of stress-driven phase transitions accompanied by large volume changes. In order to understand the material's response for complex non-hydrostatic loading situations, dedicated constitutive models are required. While a significant body of literature exists for the dislocation dominated high-temperature deformation regime, the constitutive laws used for the technologically relevant rapid low-temperature loading have severe limitations, as they do not account for the relevant phase transitions. We developed a novel finite deformation constitutive model set within the framework of thermodynamics with internal variables that captures the stress induced semiconductor-to-metal ($\mathrm{cd-<font\; color="red">Si</font>}\to \mathrm{\beta }\mathrm{-<font\; color="red">Si</font>}$), metal-to-amorphous ($\mathrm{\beta }\mathrm{-<font\; color="red">Si</font>}\to \mathrm{a-<font\; color="red">Si</font>}$) as well as amorphous-to-amorphous ($\mathrm{a-<font\; color="red">Si</font>}\to \mathrm{hda-<font\; color="red">Si</font>}$, $\mathrm{hda-<font\; color="red">Si</font>}\to \mathrm{a-<font\; color="red">Si</font>}$) transitions. The model parameters were identified in part directly from diamond anvil cell data and in part from instrumented indentation by the solution of an inverse problem. The constitutive model was verified by successfully predicting the transformation stress under uniaxial compression and load–displacement curves for different indenters for single loading–unloading cycles as well as repeated indentation. To the authors' knowledge this is the first constitutive model that is able to adequately describe cyclic indentation in silicon.     

MoO_3/Si界面区钼掺杂非晶氧化硅层形成的第一性原理研究

采用基于密度泛函理论的第一性原理计算方法,通过模拟MoO_3/Si界面反应,研究了MoO_x薄膜沉积中原子、分子的吸附、扩散和成核过程,从原子尺度阐明了缓冲层钼掺杂非晶氧化硅(a-SiO_x(Mo))物质的形成和机理.结果表明,在1500 K温度下, MoO_3/Si界面区由Mo, O, Si三种原子混合,可形成新的稳定的物相.热蒸发沉积初始时, MoO_3中的两个O原子和Si成键更加稳定,同时伴随着电子从Si到O的转移,钝化了硅表面的悬挂键. MoO_3中氧空位的形成能小于SiO_2中氧空位的形成能,使得O原子容易从MoO_3中迁移至Si衬底一侧,从而形成氧化硅层;替位缺陷中, Si替位MoO_3中的Mo的形成能远远大于Mo替位SiO_2中的Si的形成能,使得Mo容易掺杂进入氧化硅中.因此,在晶硅(100)面上沉积MoO_3薄膜时, MoO_3中的O原子先与Si成键,形成氧化硅层,随后部分Mo原子替位氧化硅中的Si原子,最终形成含有钼掺杂的非晶氧化硅层.     

Structure transition and photoluminescence of CdS/Si nanoheterostructure array on thermal annealing

CdS/Si heterojunctions have been prepared through growing CdS nanocrystallites (nc-CdS) on the silicon nanoporous pillar array (Si-NPA) by the chemical bath deposition method. Cadmium nanocrystallites (nc-Cd) have been observed and ascribed to the reducibility of Si-NPA. The reason for the appearance of CdO is indistinct and the related work will be done in the future. The blue, green and red emissions are ascribed to the silicon oxide layer, band gap of nc-CdS and the sulphur vacancies, respectively. Redshift and blueshift with the annealing temperature about green emissions are contributed to quantum size effect and the structure transition from nc-Cd to CdO. It is beneficial for investigating the structures and defects to the application of CdS/Si in the optoelectronic field.     

Influence of the Si–O–C interplayer on the flexural behaviors of C/Si–C–N composites

Carbon fiber reinforced Si–C–N matrix composite(C/Si–C–N) with a Si–O–C interlayer (C/Si–O–C/Si–C–N) was fabricated via CVI and PIP process. The flexural behaviors of C/Si–O–C/Si–C–N were investigated using the three-point-bending method and the SEM technique. The results indicated that the flexural strengh of the C/Si–O–C/Si–C–N increases with increasing temperature and the modulus of the composite is essentially unchanged. The strength of C/Si–O–C/Si–C–N is comparable to that of C/PyC/Si–C–N, and the role of Si–O–C interlayer in C/Si–C–N can rival that of the PyC interlayer. The weaker interfacial bonding and the larger thickness of Si–O–C interlayer make a contribution to this at RT while the thinner interlayer and unstable structure of Si–O–C interphase do it above 1300 °C.     

第一性原理研究[112]硅锗异质结纳米线的电子结构与光学性质

基于密度泛函理论体系下的广义梯度近似,本文利用第一性原理方法着重研究了[112]晶向硅锗异质结纳米线的电子结构与光学性质.能带结构计算表明:随着锗原子数的增加,[112]晶向硅锗纳米线的带隙逐渐减小;对Si_(36)Ge_(24)H_(32)纳米线施加单轴应变,其能量带隙随拉应变的增加而单调减小.光学性质计算则表明:随着锗原子数的增加,[112]硅锗纳米线介电函数的峰位和吸收谱的吸收边均向低能量区移动;而随着拉应变的增大,吸收系数峰值呈现出逐渐减小的趋势,且峰位不断向低能量区移动,上述结果说明锗原子数的增加与施加拉应变均导致[112]硅锗纳米线的吸收谱产生红移.本文的研究为硅锗异质结纳米线光电器件研究与设计提供一定的理论参考.