Nonideality of Au/Si and Au/GaAs Schottky barriers due to process-induced defects

A mechanism of local lowering of the Schottky barrier height (SBH) is proposed, which causes nonideality in nearly ideal Au/n-Si and Au/n-GaAs Schottky barriers. Positively ionized defects generated by the process very close to the interface induce electrons in the metal-induced gap states (MIGS) and lower the SBH locally. The spatial density distribution of the ionized defects obtained from the SBH distribution is determined by the unique interaction with the MIGS. The defects are considered to have the negative-U property and are neutralized at very close positions to the MIGS. The potential distributions close to the interface have a considerable potential drop due to the large defect density. These inhomogeneous potentials are coincident with the energy level scheme of the defect identified as the defect causing the nonideality. This defect is Si self-interstitial in Au/Si SB, and As antisite in Au/n-GaAs SB. This MIGS with process-induced defect model supersedes the previously proposed two major Fermi level pinning models. The mystery of the T₀ effect is solved. The thermionic-field emission current taking place in the strong electric field has influence on the I-V characteristics at low temperatures. Regarding the C-V characteristics of Au/Si SB, the observed extra capacitance under the forward bias is an experimental evidence in accordance with the proposed model.     

Influence of deep defects on electrical properties of Ni/4H-SiC Schottky diode

In this paper, we investigate the influence of deep level defects on the electrical properties of Ni/4H-SiC Schottky diodes by analyzing device current-voltage(I-V) characteristics and deep-level transient spectra(DLTS). Two Schottky barrier heights(SBHs) with different temperature dependences are found in Ni/4 H-SiC Schottky diode above room temperature. DLTS measurements further reveal that two kinds of defects Z_(1/2) and Ti(c)~a are located near the interface between Ni and SiC with the energy levels of E_C-0.67 eV and E_C-0.16 eV respectively. The latter one as the ionized titanium acceptor residing at cubic Si lattice site is thought to be responsible for the low SBH in the localized region of the diode, and therefore inducing the high reverse leakage current of the diode. The experimental results indicate that the Ti(c)~a defect has a strong influence on the electrical and thermal properties of the 4 H-SiC Schottky diode.     

第一性原理研究厚度和空位缺陷对Si/SiO2界面电子结构与光学性质的影响

采用基于密度泛函理论的平面波超软赝势方法,在局域密度近似（LDA）下研究了Si纳米层厚度和O空位缺陷对Si/SiO2界面电子结构及光学性质的影响．电子结构计算结果表明：在0.815~2.580nm的Si层厚度范围内,Si/SiO2界面结构的能隙随着厚度减小而逐渐增大,表现出明显的量子尺寸效应,这与实验以及其他理论计算结果一致;三种不同的O空位缺陷的存在均使得Si/SiO2界面能隙中出现了缺陷态,费米能级向高能量方向移动,且带隙有微弱增加．光学性质计算结果表明：随着Si纳米层厚度的减小,Si/SiO2界面吸收系数产生了蓝移;O空位缺陷引入后,界面光学性质的变化主要集中在低能区,即低能区的吸收系数和光电导率显著增加．可见,改变厚度和引入缺陷能够有效地调控Si/SiO2界面体系的电子和光学性质,上述研究结果为Si/SiO2界面材料的设计与应用提供了一定的理论依据．     

第一性原理研究厚度和空位缺陷对Si/SiO2界面电子结构与光学性质的影响

采用基于密度泛函理论的平面波超软赝势方法,在局域密度近似（ LDA）下研究了Si纳米层厚度和O空位缺陷对Si／SiO2界面电子结构及光学性质的影响．电子结构计算结果表明：在0.815～2.580nm的Si层厚度范围内, Si／SiO2界面结构的能隙随着厚度减小而逐渐增大,表现出明显的量子尺寸效应,这与实验以及其他理论计算结果一致;三种不同的O空位缺陷的存在均使得Si／SiO2界面能隙中出现了缺陷态,费米能级向高能量方向移动,且带隙有微弱增加．光学性质计算结果表明：随着Si纳米层厚度的减小, Si／SiO2界面吸收系数产生了蓝移; O空位缺陷引入后,界面光学性质的变化主要集中在低能区,即低能区的吸收系数和光电导率显著增加．可见,改变厚度和引入缺陷能够有效地调控Si／SiO2界面体系的电子和光学性质,上述研究结果为Si／SiO2界面材料的设计与应用提供了一定的理论依据．     

Fermi Level Unpinning and Schottky Barrier Modification by Ti, Sc and V Incorporation at NiSi2/Si Interface

A new method is proposed to modify the Schottky barrier height （SBH） for nickel silicide/Si contact. Chemical and electrical properties for NiSi2/Si interface with titanium, scandium and vanadium incorporation are investigated by first-principles calculations. The metal/semiconductor interface states within the gap region are greatly decreased, which is related to the diminutions of junction leakage when Ti-cap is experimentally used in nickel silicide/Si contact process. It leads to an unpinning metal/semiconductor interface. The SBH obeys the Schottky-Mort theory. Compared to Ti substitution, the SBH for electrons is reduced for scandium and increases for vanadium.     

石墨烯过渡层对金属/SiC接触肖特基势垒调控的第一性原理研究

由于SiC禁带宽度大,在金属/SiC接触界面难以形成较低的势垒,制备良好的欧姆接触是目前SiC器件研制中的关键技术难题,因此,研究如何降低金属/SiC接触界面的肖特基势垒高度(SBH)非常重要.本文基于密度泛函理论的第一性原理赝势平面波方法,结合平均静电势和局域态密度计算方法,研究了石墨烯作为过渡层对不同金属(Ag,Ti,Cu,Pd,Ni,Pt)/SiC接触的SBH的影响.计算结果表明,单层石墨烯可使金属/SiC接触的SBH降低;当石墨烯为2层时,SBH进一步降低且Ni,Ti接触体系的SBH呈现负值,说明接触界面形成了良好的欧姆接触;当石墨烯层数继续增加,SBH不再有明显变化.通过分析接触界面的差分电荷密度以及局域态密度,SBH降低的机理可能主要是石墨烯C原子饱和了SiC表面的悬挂键并降低了金属诱生能隙态对界面的影响,并且接触界面的石墨烯及其与金属相互作用形成的混合相具有较低的功函数.此外,SiC/石墨烯界面形成的电偶极层也可能有助于势垒降低.     

石墨烯过渡层对金属/SiC接触肖特基势垒调控的第一性原理研究

由于SiC禁带宽度大,在金属/SiC接触界面难以形成较低的势垒,制备良好的欧姆接触是目前SiC器件研制中的关键技术难题,因此,研究如何降低金属/SiC接触界面的肖特基势垒高度(SBH)非常重要.本文基于密度泛函理论的第一性原理赝势平面波方法,结合平均静电势和局域态密度计算方法,研究了石墨烯作为过渡层对不同金属(Ag,Ti,Cu,Pd,Ni,Pt)/SiC接触的SBH的影响.计算结果表明,单层石墨烯可使金属/SiC接触的SBH降低;当石墨烯为2层时,SBH进一步降低且Ni,Ti接触体系的SBH呈现负值,说明接触界面形成了良好的欧姆接触;当石墨烯层数继续增加,SBH不再有明显变化.通过分析接触界面的差分电荷密度以及局域态密度,SBH降低的机理可能主要是石墨烯C原子饱和了SiC表面的悬挂键并降低了金属诱生能隙态对界面的影响,并且接触界面的石墨烯及其与金属相互作用形成的混合相具有较低的功函数.此外,SiC/石墨烯界面形成的电偶极层也可能有助于势垒降低.     

低覆盖度的Au/GaN(0001)界面的同步辐射研究

利用同步辐射光电子能谱研究了低覆盖度Au在GaN(0001)表面的初始生长模式,肖特基势垒高 度以及界面的电子结构.结果表明，Au沉积初始阶段有界面的化学反应,随后呈三维岛状生长 .由光电子能谱实验确定的肖特基势垒高度为14 eV. 通过对界面价带谱和Au 4f芯能级谱 的分析,确定了界面化学反应的存在.利用线性缀加平面波方法计算了GaN(0001)和Au的价带 态密度并分析了化学反应产生的机理,认为在初始阶段界面形成了Au_Ga合金. 关键词： 同步辐射 光电子能谱 Au/GaN欧姆接触 态密度     

Band bending at the Si(1 1 1)–SiO2 interface induced by low-energy ion bombardment

Experiments employing photoreflectance spectroscopy have uncovered band bending due to electrically active defects at the Si(1 1 1)–SiO₂ interface after sub-keV Ar⁺ ion bombardment. The band bending of about 0.5 eV resembles that for Si(1 0 0)–SiO₂, and both interfaces exhibit two kinetic regimes for the evolution of band bending upon annealing due to defects healing. The healing takes place about an order of magnitude more quickly at the (1 1 1) interface, however, probably because of less fully saturated bonding and higher compressive stress.     

快速热退火对Co/Si0.85Geo.15肖特基结电学特性的影响

用离子束溅射技术分别在SiO2和单晶Si衬底上沉积了Si1-xGex和Co薄膜.在不同温度下,对Co/Si1-xGex肖特基结进行快速热退火处理(RTA),对处理后的样品进行了表面形貌和电学测量.发现退火温度升高,样品表面粗糙度变大,理想因子也变大,但对肖特基势垒高度(SBH)的影响很小.分析认为,随着退火温度的升高,...     

Characterization of metal/GaN Schottky interfaces based on I–V–T characteristics

Interface properties of metal/n- and p-GaN Schottky diodes are studied by I–V–T and C–V–T measurements, and simulation of their characteristics. On the basis of the previously proposed “surface patch” model, the gross behavior of I–V–T characteristics, which includes Richardson plots together with temperature dependence of the effective Schottky barrier heights (SBHs) and n-values, can be well reproduced. Furthermore, the dependence of the true SBH on the metal work function was also deduced from high-temperature I–V curves, giving S-values of 0.28 and 0.20 for n- and p-GaN samples, respectively, and the interface Fermi level tends to be pinned at a characteristic energy of about two-third of the bandgap.     

DC magnetron sputtered tungsten: W film properties and electrical properties of W/Si Schottky diodes

Deposition of metallic tungsten (W) thin films on silicon substrates has been carried out using dc magnetron sputtering in argon or xenon gas. The deposition of W films was investigated at various working gas pressures, while the entire deposited W films were obtained at fixed power. The stress, resistivity, and structure of the W films were systematically determined as a function of the pressure of both argon and xenon. A compressive-to-tensile stress transition is observed as the working gas pressure is increased. The transition occurs at a critical pressure and coincides with a significant decrease of the grain size and an increase of the W-film resistivity. The stress transition of W-sputtered films with argon is associated with the transformation of -W phase into -W phase. The films deposited in xenon always exhibit the -W structure. In addition, a change in the Schottky barrier height (SBH) on n-type silicon of about 40±10 meV is observed at the critical pressure. On the other hand, the barrier height on the p-type silicon remains constant under all the experimental conditions investigated. These last results indicate that the Fermi level at the interface is pinned with respect to the valence band edge. The observed variation of the barrier height on n-type Si is discussed in terms of defects, change of the work function of the metal (W), and modification of the band gap of Si. PACS 72.20.-i; 73.30.+y; 73.20.-m     

Synchrotron radiation photoemission studies of the pentacene—Ag/Si(1 1 1) √3 × √3 interface

The interaction of monolayer coverages of pentacene with the √3 × √3 silver terminated Si(1 1 1) surface has been studies by high resolution core level and valence band photoemission spectroscopies. Core level Si 2p spectra reveal that there is only a very weak interaction between the pentacene and the underlying silicon, however, there is evidence of Fermi level movement. Valence band spectra acquired with both s and p polarised light indicate that for the surface coverages investigated, the molecular layers are oriented parallel to the plane of the surface. These results are in agreement with recent scanning tunneling microscopy (STM) studies which indicated that the pentacene molecules form highly ordered layers with the plane of the molecule parallel to the surface. Changes in the workfunction and Fermi level movements have been used to determine the energy level alignment at the interface. A 0.35 eV interface dipole forms between the pentacene and the silver terminated Si(1 1 1) surface within a two monolayer deposition. Photoemission measurements of the energy level alignment at the interface reveal that there is almost no barrier to charge injection from the conduction band of the semiconductor to the lowest unoccupied molecular orbital (LUMO) of the pentacene molecule.     

Tunneling current-voltage characteristics of Ti-silicide/p− Si/p+ Si Schottky diodes

The tunneling current-voltage characteristics of Ti-silicide/p^– Si/p⁺ Si Schottky diodes are analyzed to study the Ti/Si interface properties. By using an MBE-grown 7 nm p^– Si spacer layer, well-defined tunneling structures are obtained. The sharply peaked density of states in a Ga-impurity band is used as a tunneling probe. A state density gap 100 meV around the Fermi energy is observed for a rapidly (20s) annealed (T=550°C) reacted sample. The gap is interpreted by a Ti-rich interfacial silicide film of about 1 nm.     

Controlled modification of Schottky barrier height by partisan interlayer

A comprehensible and systematic method to modify the Schottky barrier height (SBH), based on the adjustment of the semiconductor electron affinity through adsorbate termination, is demonstrated. Atomic layers of As and Cl, inserted at the metal-Si(111) interface and preferentially bonded to Si, are shown to shift the SBH by as much as 0.40 eV. The (partial) preservation of surface dipole at the metal-semiconductor (MS) interface is likely attributable to the chemical stability of adsorbate-terminated semiconductor surfaces. Experimental and theoretical results are presented to demonstrate the validity of the concept and the effectiveness of SBH adjustment through such “partisan” interlayers. The general implications of these results for the theoretical understanding and the practical control of the SBH are also discussed.     

Band bending and band alignment at HfO2/HfSixOy/Si interfaces

Band bending and band alignment at HfO₂/SiO₂/Si and HfO₂/Hf/SiO₂/Si interfaces were investigated using X-ray photoelectron spectroscopy. After Hf-metal pre-deposition, a 0.55 eV band bending in Si and a 1.80 eV binding energy decrease for Hf 4f and O 1s of HfO₂ were observed. This was attributed to the introduction of negative space charges at interface by Hf pre-deposition. Band bending decrease and synchronous binding energy increases of O 1s and Hf 4f for HfO₂ were observed during initial Ar⁺ sputtering of the Hf pre-deposited sample. This was interpreted through the neutralization of negative space charges by sputtering-induced oxygen vacancies.     

Effect of graphene tunnel barrier on Schottky barrier height of Heusler alloy Co_2MnSi/graphene/n-Ge junction

We demonstrate that the insertion of a graphene tunnel barrier between Heusler alloy Co_2MnSi and the germanium(Ge) channel modulates the Schottky barrier height and the resistance–area product of the spin diode. We confirm that the Fermi level is depinned and a reduction in the electron Schottky barrier height(SBH) occurs following the insertion of the graphene layer between Co_2MnSi and Ge. The electron SBH is modulated in the 0.34 eV–0.61 eV range. Furthermore,the transport mechanism changes from rectifying to symmetric tunneling following the insertion. This behavior provides a pathway for highly efficient spin injection from a Heusler alloy into a Ge channel with high electron and hole mobility.     

Modification of terminating species and band alignment at the interface between alumina films and metal single crystals

Thin epitaxial alumina films were grown on Cu(111), Cu–9 at.%Al(111), Ni(111) and NiAl(110) single crystals. The alumina films grew in such a manner that hexagonal or pseudo-hexagonal oxygen lattices were parallel to the surface of the substrates. Photoelectron spectra were obtained either with synchrotron or Al K-alpha radiation. We measured Al 2p spectra and determined the atomic species that terminated the interface between the alumina films and the substrates. The influence of Al in the substrates on the species that terminated the interface has been discussed based on thermodynamics. From valence band spectra, p-type Schottky barrier height (energy difference between the Fermi level of the metallic substrates and the valence band maximum of the alumina films, band offset) was determined. Differences in interface terminating species resulted in variations in p-type Schottky barrier height, or band alignment.     

Intrinsic electron accumulation at clean InN surfaces

The electronic structure of clean InN(0001) surfaces has been investigated by high-resolution electron-energy-loss spectroscopy of the conduction band electron plasmon excitations. An intrinsic surface electron accumulation layer is found to exist and is explained in terms of a particularly low Gamma-point conduction band minimum in wurtzite InN. As a result, surface Fermi level pinning high in the conduction band in the vicinity of the Gamma point, but near the average midgap energy, produces charged donor-type surface states with associated downward band bending. Semiclassical dielectric theory simulations of the energy-loss spectra and charge-profile calculations indicate a surface state density of 2.5 (+/-0.2)x10(13) cm(-2) and a surface Fermi level of 1.64+/-0.10 eV above the valence band maximum.     

Ballistic-electron-emission spectroscopy

Ballistic electron-emission spectroscopy (BEES) and microscopy (BEEM) have been carried out on epitaxial metal/semiconductor interfaces and on epitaxial nanostructures in UHV and at low temperatures. We describe how the band structure of the metal may lead to pronounced focusing of the hot carrier beam injected by the scanning tunneling microscope (STM) tip, thereby greatly enhancing the spatial resolution, such that spectroscopy at buried point defects becomes possible. The strain fields of Ge quantum dots buried underneath an epitaxial silicide film on a Si(100) substrate are found to induce a characteristic clustering of linear defects at the metal/semiconductor interface. The Schottky barrier height lowering associated with these defects allows for an easy identification of buried dots, despite the many mechanisms leading to contrast in BEEM images.