氢、氧终端掺硼金刚石薄膜的电子结构

利用氢微波等离子体溅射和浓酸中沸煮方法分别制备了氢、氧终端掺硼金刚石薄膜.借助X射线光电子能谱及接触角检测对两种终端薄膜表面进行了分析，通过扫描探针显微镜研究了针尖和样品间的扫描隧道谱.结果表明，氢终端掺硼金刚石表面能带向上弯曲，在高于价带顶位置存在浅受主能级；氧终端表面能带向下弯曲，带隙较宽，带隙中不存在表面态.对两种终端金刚石薄膜的导电机理进行了讨论.     

氢化纳米硅薄膜中氢的键合特征及其能带结构分析

对氢化纳米硅薄膜中氢的键合特征和薄膜能带结构之间的关系进行了研究.所用样品采用螺 旋波等离子体化学气相沉积技术制备，利用Raman散射、红外吸收和光学吸收技术对薄膜的 微观结构、氢的键合特征以及能带结构特性进行了分析.Raman结果显示不同衬底温度下所生 长薄膜的微观结构存在显著差异，从非晶硅到纳米晶硅转化的衬底温度阈值为200℃.薄膜中 氢的键合特征与薄膜的能带结构密切相关.氢化非晶硅薄膜具有较高的氢含量，因键合氢引 起的价带化学位移和低衬底温度决定的结构无序性，使薄膜呈现较大的光学带隙和带尾宽度 .升 关键词： 氢化纳米硅 螺旋波等离子体 能带结构     

不同密度氢吸附金刚石(100)表面的微观结构

利用基于广义梯度近似的密度泛函理论,计算了金刚石(100)表面不同氢吸附密度的平衡态几何结构和态密度.结果表明对于2×1构型,在平行和垂直表面两个方向上发生弛豫,而1×1构型仅在垂直表面方向上发生弛豫.另外,清洁2×1,2×1 ∶0.5H和1×1 ∶1.5H表面,带隙中存在空表面态;而对于1×1 ∶2H和2×1 ∶H两种表面结构,空表面态上移进入导带,带隙中不存在表面态.结合电荷密度分布,探讨了金刚石(100)不同构型和氢吸附密度表面的表面态诱发机理. 关键词： 氢吸附 金刚石 弛豫 表面态     

重掺B对应变SiGe材料能带结构的影响

硅锗异质结双极晶体管(SiGe HBT)一般以重掺硼(B)的应变SiGe层作为基区.精确表征SiGe材料能带结构对SiGe HBT的设计具有重要的意义.在应变SiGe材料中，B的重掺杂一方面会因为重掺杂效应使带隙收缩，另一方面，B的引入还会部分补偿Ge引起的应变，从而改变应变引起的带隙变化.在重掺B的应变SiGe能带结构研究中，采用半经验方法，考虑了B的应变补偿作用对能带的影响，对Jain-Roulston模型进行修正，并分析了重掺杂引起的带隙收缩在导带和价带的分布.     

直流辉光放电本征a—Si:H薄膜的光致衰降效应

研究了直流辉光放电沉积本征a-Si:H薄膜在退火与光照过程中电性和光性的变化。用表面水汽吸附实验造成表面能带弯曲。从退火态与光照态能带弯曲程度的不同验证了光照后带隙态密度增加。 关键词：     

氢对GaAs薄膜的钝化作用

报导了射频磁控溅射与沉积气氛掺氢相结合制备单层(13~20 nm厚)高质量GaAs多晶态纳米薄膜的方法,研究了氢钝化对薄膜微观结构及光学性质的影响.对GaAs薄膜进行了X射线衍射、原子力显微镜、吸收光谱、光致荧光谱的研究分析.结果表明,衬底温度500℃的掺氢薄膜和520℃的薄膜呈面心立方闪锌矿结构，薄膜的晶团尺寸较大，微观表面较为粗糙，其吸收光谱出现了吸收边蓝移和明显的激子峰，带隙光致荧光峰强明显增加，说明氢在衬底温度500℃~520℃下对薄膜有重要的钝化作用.     

活性质吸附氢修饰金刚石表面的第一性原理研究

采用基于密度泛函理论的第一性原理方法,构建了不同活性质吸附氢修饰和氧修饰金刚石(100)表面,计算了氢修饰和氧修饰金刚石(100)表面吸附体系的平衡态几何构型和态密度.结果表明,氢修饰金刚石表面与H_3O~+离子间具有较强的相互作用,在费米能级附近出现浅受主能级,电荷会发生从氢修饰金刚石表面向吸附H_3O~+离子迁移,从而呈现p型导电性;当吸附物为H_3O~+离子和H_2O分子混合吸附时,能带结构发生改变,但是其导电性并没有发生变化.相比之下,含水分子和H_3O~+离子的吸附物在氧修饰金刚石表面将发生分解,不能稳定存在,吸附体系仍呈现绝缘性质.     

氦压对类金刚石薄膜结构和光学性质的影响

使用脉冲激光沉积技术在不同氦压下制备了系列无氢类金刚石薄膜,测量了样品的Raman光谱、光吸收光谱和光致发光光谱,采用原子力显微镜测试了薄膜的表面形貌,研究了薄膜的微结构和光学性质与制备条件的依赖关系. 结果表明,该薄膜是由sp2和sp3杂化碳原子组成的非晶碳膜. 薄膜的光学带隙在1.45～1.78 eV. 薄膜的发光在可见光区呈宽带结构,氦压能够对类金刚石薄膜的结构和光学性质产生较大影响. 当氦压从0.05 Pa升高至15 Pa时,sp2团簇变大,带尾态增多,从而导致薄膜的发光增强,光学带隙变窄,发光峰位红移. AFM 形貌表明随着氦压的升高,薄膜的表面由致密光滑变得粗糙,并且许多大小不均匀的球状颗粒出现在薄膜表面.     

硼掺入量对含硼金刚石单晶热稳定性的影响

 在铁基触媒原材料中添加不同含量的六方氮化硼,采用粉末冶金方法制备片状触媒,在六面顶压机上合成出含硼金刚石单晶。用体视显微镜对金刚石单晶的结构、形貌进行观察,并用电子探针（EPMA）和波谱仪（WDS）分析了金刚石（111）晶面的硼含量,发现金刚石表面有硼元素存在,且其含量随着触媒中掺硼量的增加而变化。在测定了含硼金刚石单晶的静压强度的基础上,采用冲击韧性测定仪和差热分析仪对不同掺硼量触媒合成出的金刚石单晶在空气中的热稳定性进行了系统的对比研究。结果表明,触媒掺硼量对金刚石的机械强度和热稳定性有重要影响,随着掺硼量的变化,其机械强度和热稳定性均存在一个最佳值。     

氢的强化刻蚀对金刚石薄膜品质的影响与sp2杂化碳原子的存在形态

用化学气相沉积方法制备了金刚石薄膜.在制备过程中，通过间歇式关闭甲烷气体，强化了氢对sp2杂化碳原子的刻蚀.用拉曼光谱和金相显微镜对薄膜进行了分析表征.结果表明，氢对sp2杂化碳原子的强化刻蚀并未影响金刚石薄膜的品质和微观结构.这一结论说明，在金刚石薄膜中，sp2杂化碳原子主要存在于金刚石晶粒表面和晶界碳原子之间,而不是以石墨或无定形碳颗粒为主要存在方式. 关键词： 化学气相沉积 金刚石薄膜 拉曼光谱 强化刻蚀     

Electronic properties of hydrogen- and oxygen-terminateddiamond surfaces exposed to the air

The electronic properties of hydrogen- and oxygen-terminated diamond surfaces exposed to the air are investigated by scanning probe microscopy (SPM). The results indicate that for the hydrogen-terminated diamond surface a shallow acceptor above the valence-band-maximum (VBM) appears in the band gap. However, the oxygen-terminated diamond film exhibits a high resistivity with a wide band gap. Based on the density-functional-theory, the densities of states, corresponding to molecular adsorbate in hydrogenated and oxygenated diamond (100) surfaces, are studied. The results show that the shallow acceptor in the band gap for the hydrogen-terminated diamond film can be attributed to the interaction between the surface C--H bonding orbitals and the adsorbate molecules, while for the oxygen-terminated diamond film, the interaction between the surface C--O bonding orbitals and the adsorbate molecules can induce occupied states in the valence-band.     

Evidence for preferential reactivity of the atomic oxygen with hydrogenated diamond (111) facets

Chemical bonding configuration of the adsorbed oxygen on diamond polycrystalline hydrogenated surface was investigated by high resolution electron energy loss spectroscopy (HR-EELS). Hot filament chemical vapor deposited diamond films with sub-micron grain size have been exposed in-situ to thermally activated atomic oxygen (AO) and annealed in ultra-high vacuum in the range of 600–900 °C. HR-EELS features comparison of as-deposited and AO exposed diamond surface as a function of thermal annealing suggests that AO preferentially adsorbs on hydrogenated (111) facets keeping hydrogenated (100) ones intact.     

Anomalous two-phonon absorption in diamond nanocrystals embedded in amorphous carbon

Observation of anomalously strong IR absorption are reported in the region of two-phonon diamond frequencies in amorphous hydrogenated carbon films grown by cosputtering graphite and copper in a plasma. Up to five structural elements of bands having frequencies close to or coinciding with the figures quoted in the literature for two-phonon absorption bands in bulk diamond were observed. This suggests the presence of diamond nanocrystals in the grown layers. Observation of two-phonon absorption in thin films is in itself remarkable because of the smallness of its coefficient in bulk diamond. An estimate of the absorption coefficient in the dominant band at 2140 cm^?1 yields about 200 cm^?1, which exceeds by more than an order of magnitude that for bulk diamond. This can be assigned to an anomalous enhancement of the two-phonon absorption coefficient due to phonon confinement in the small diamond particles nucleated in the amorphous carbon matrix. An estimate of these inclusions from the band width yields about 20 Å. The reasons for the catalytic activity of copper in diamond nucleation are analyzed.     

N离子注入对金刚石膜场发射特性的影响

不同剂量的N离子被注入到化学气相沉积金刚石膜内，研究了表面结构及场发射特性的变化.Raman谱和x射线光电子能谱分析表明，N离子的注入破坏了金刚石膜表面原有的sp3结构，并在膜内形成大量的sp2 C—C 和sp2 C—N 键.样品的场发射测试显示N离子的注入显著提高了金刚石膜场发射特性，膜的场发射阈值电场从注入前的18 V/μm下降到注入后的4 V/μm.金刚石膜场发射特性的提高归因于N离子注入后膜内sp2 C键含量的增加和体内缺陷带的形成，这些变化能改变膜的表面功函数，提高Feimi能级，降低电子隧穿表面的能量势垒. 关键词： 场致电子发射 N离子注入 金刚石膜 热丝化学气相沉积     

CH基团与金刚石(111)面的碰撞反应及其对碳膜生长的影响

等离子体增强化学气相沉积技术中的碳膜选择性自组装机理是高性能碳膜制备过程中的挑战性基础课题.采用经典分子动力学方法,模拟了不同能量(1.625-65 eV)的CH基团在清洁金刚石和吸氢金刚石(111)面上的轰击行为,获得了吸附、反弹、反应等各类事件的发生概率,并据此探讨了含氢碳膜制备过程中CH基团的贡献.结果表明,随着入射能量的增加,CH基团对薄膜生长的贡献由单纯的吸附、反弹机理向反应、吸附混合机理转变,其中最主要的反应过程是释放一个或两个氢原子的反应,而释放氢分子的反应则很少发生.这些反应不仅使薄膜生长过程更均匀、薄膜表面更平整,还降低了薄膜的氢含量.生长机理的转变导致低能量条件下所成薄膜中的多数碳原子都包含一个氢原子作为配位原子,而高能量条件下的薄膜中的碳原子则很少有氢原子作为配位原子.另外,通过分析sp~3-C和sp~2-C数目的变化,研究了CH基团对金刚石基底的破坏作用.     

Diamond surface modification following thermal etching of Si supported hydrogenated diamond films by DBr

In this work, we study the modification of hydrogenated diamond films deposited on silicon resulting from its exposure to DBr followed by an annealing above 600 K, using high resolution electron energy loss spectroscopy (HREELS). This procedure results in silicon carbide SiC formation within the diamond film, as evidenced by the observation of a loss peak at 117 meV and its first harmonic at 233 meV in HREEL spectra. This diamond surface modification is interpreted as resulting from the reaction of products of the silicon support thermally activated etching with hydrogenated diamond.     

The influence of hydrogen plasma pre-treatment on the structure of BDND electrode surface applied for phenol detection

The surface properties of boron-doped nanocrystalline diamond films treated with H₂ plasma was investigated in regard to their electrochemical response for phenol oxidation. The surface of these films is relatively flat formed by crystallites with sizes of about 40 nm. X-ray photoelectron spectroscopy analyses showed that electrode surface has a high amount of C–H bonds. This behavior is in agreement with Mott-Schottky plot measurements concerning the flat band potential that presented a value as expected for hydrogenated diamond surface. This electrode presented the phenol detection limit of 0.08 mg L⁻¹ for low phenol concentrations from 40 to 250 μmol L⁻¹.     

Geometries and electronic structures of the hydrogenated diamond (100) surface upon exposure to active ions: A first principles study

To elucidate the effects of physisorbed active ions on the geometries and electronic structures of hydrogenated diamond films, models of HCO⁻₃ , H₃O⁺, and OH⁻ ions physisorbed on hydrogenated diamond (100) surfaces were constructed. Density functional theory was used to calculate the geometries, adsorption energies, and partial density of states. The results showed that the geometries of the hydrogenated diamond (100) surfaces all changed to different degrees after ion adsorption. Among them, the H₃O⁺ ion affected the geometry of the hydrogenated diamond (100) surfaces the most. This is well consistent with the results of the calculated adsorption energies, which indicated that a strong electrostatic attraction occurs between the hydrogenated diamond (100) surface and H₃O⁺ ions. In addition, electrons transfer significantly from the hydrogenated diamond (100) surface to the adsorbed H₃O⁺ ion, which induces a downward shift in the HOMO and LUMO energy levels of the H₃O⁺ ion. However, for active ions like OH⁻ and HCO⁻₃ , no dramatic change appears for the electronic structures of the adsorbed ions.