零偏退火与反偏退火对含氢的Au/n-Si肖特基势垒的控制

〈１１１〉晶向的掺磷的ｎ型硅外延片经等离子进氢后连同未经等离子氢处理的对比片一起淀积金，制得Ａｕ／ｎ－Ｓｉ肖特基势垒。实验结果表明：氢能使Ａｕ／ｎ－Ｓｉ的肖特基势垒高度下降０．１３ｅＶ；含氢的肖特基势垒的高度可以被零偏退火与反偏退火所控制，即零偏退火使含氢的肖特基势垒的高度降低，而反偏退火使含氢的肖特基势垒的高度升高；而且零偏退火与反偏退火对肖特基势垒高的这种控制作用至少在三个循环过程中是可逆的。在反偏退火以后，含氢的肖特基势垒的高度升高的数值不仅与退火时所应用的偏置电压有关，而且与退火温度也有关。     

零偏退火与反偏退火对含氢的Au／n—Si肖特基势垒的控制

＜１１１＞晶向的掺磷的ｎ型硅外延片经等离子进氢后连同未经等离子氢处理的对比片一起淀积金，制得Ａｕ／ｎ－Ｓｉ肖特基势垒，实验结果表明：氢能使Ａｕ／ｎ－Ｓｉ的肖特基势垒高度下降０．１３ｅＶ；含氢的肖特基势垒的高度可以被零偏退火与反偏退火所控制，即零偏退火使含氢的肖特基势垒的高度降低，而反偏退火使含氢的肖特基势垒的高度升高；而且零偏退火与反偏退火对肖特基势垒高的这种控制作用至少在三个循环过程中是可逆的。     

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.     

Pt interlayer effects on Ni germanosilicide formation and contact properties

Ni and Ni(Pt) germanosilicide formation and their contact properties on n-type epitaxial Si_0.84Ge_0.16 have been studied in this work. It is revealed that compared to NiSi, NiSiGe has enhanced phase stability but worse morphology stability. It is also found that Pt incorporation in germanosilicidation improves the morphology of the germanosilicide film. The Schottky contact characteristics of NiSiGe and Ni(Pt)SiGe on n-SiGe were evaluated by current–voltage (I–V) technique at room temperature. NiSiGe/n-SiGe contact shows a Schottky barrier height (SBH) of 0.65 eV with little difference from that of NiSi/n-Si contact. However, the contact shows a reduced SBH with a markedly increased ideality factor and leakage current when annealing temperature increases to 650 °C, indicating thermal degradation of the contact quality. Pt incorporation increases the SBH to 0.73 eV. In addition, its diode parameters such as SBH, ideality factor, and reverse leakage show better conformity during the whole annealing temperature range (from 450 to 650 °C). Therefore, it is concluded that Pt interlayer between Ni and SiGe can modulate the barrier height of Ni germanosilicide and improve its contact properties.     

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.     

Calculation of the energy of binding of titanium and scandium complexes to the surface of carbon nanotubes

Complexes of zigzag-type carbon nanotubes (CNTs) with transition metal atoms, scandium and titanium, were studied. It was demonstrated that the energy of binding of both atoms with a carbon surface decreases whereas the rate of diffusion along the surface increases with increasing nanotube diameter. The rate constant of migration of scandium atoms over a CNT surface are several orders of magnitude higher than that for titanium atoms, because the CNT surface—Sc atom binding energy is substantially lower.     

Investigation on the barrier height and inhomogeneity of nickel silicide Schottky

The apparent Schottky barrier height (SBH) of the nickel silicide Schottky contacts annealed at different temperatures was investigated based on temperature dependence of I-V characteristic. Thermionic emission-diffusion (TED) theory, single Gaussian and double Gaussian models were employed to fit I-V experimental data. It is found the single Gaussian and double Gaussian SB distribution model can give a very good fit to the I-V characteristic of apparent SBH for different annealing temperatures. Also, the apparent SBH and the leakage current increase with annealing temperatures under reverse voltage. In addition, the homogeneity of interfaces for the samples annealed at temperatures of 500 and 600 °C is much better than that of the samples annealed at temperatures of 400, 700, and 800 °C. This may result from the phase transformation of nickel silicide due to the different annealing temperatures and from the low Schottky barrier (SB) patches.     

High-performance inverters based on ambipolar organic-inorganic heterojunction thin-film transistors

This work reports on the integration of organic and inorganic semiconductors as heterojunction active layers for highperformance ambipolar transistors and complementary metal-oxide-semiconductor(CMOS)-like inverters. Pentacene is employed as a p-type organic semiconductor for its stable electrical performance, while the solution-processed scandium(Sc) substituted indium oxide(Sc In O) is employed as an n-type inorganic semiconductor. It is observed that by regulating the doping concentration of Sc, the electrical performance of the n-type semiconductor could be well controlled to obtain a balance with the electrical performance of the p-type semiconductor, which is vital for achieving high-performance inverters. When the doping concentration of Sc is 10 at.%, the CMOS-like logic inverters exhibit a voltage gain larger than 80 and a wide noise margin(53% of the theoretical value). The inverters also respond well to the input signal with frequency up to 500 Hz.     

Effect of p-d hybridization and structural distortion on the electronic properties of AgAlM2(M=S,Se,Te) chalcopyrite semiconductors

We report an ab initio calculation and study of the structural and electronic properties of AgAlM₂(M=S,Se,Te) chalcopyrite semiconductors using the density functional theory (DFT)-based self-consistent tight-binding linear muffin tin orbital (TB-LMTO) method. The calculated equilibrium values of the lattice constants, anion displacement parameter (u), tetragonal distortion (η=c/2a) and bond lengths are in good agreement with experimental values. Our study suggests these semiconductors to be direct band gap semiconductors with band gaps 1.98 eV, 1.59 eV and 1.36 eV, respectively. These values are in good agreement with experimental values, within the limitation of the local density approximation (LDA). Our explicit study of the effects of anion displacement and p-d hybridization show that the band gap increases by 9.8%, 8.2% and 5.1%, respectively, for AgAlM₂(M=S,Se,Te) due to former effect and decreases by 51%, 47% and 42%, respectively, due to latter effect.     

Interface effect between blue phosphorus and metals

The contacted properties of metal substrates with single layer (monolayer) blue phosphorus are calculated by first principles. We analyze the charge transfer, atomic orbital overlap, electronic properties and potential barrier at the interface of metal contacted blue phosphorene (BuleP) to understand how to effectively inject electrons from the metal into the contacted blue phosphorus. We inquire into interfacial effect of blue phosphorene directly in contact with five representative metallic substrates – Au (111), Ag(111), Al(111), Co(111) and Sc(0001), which are having minimal lattice mismatch with the BlueP. We find that the contact properties of these five metals are ohmic contact and schottky contact. Of the five different contact metals, Co-BlueP heterojunction has the best electrical conductivity. The lower SBH in the Al contact can also lead to a good substrate for a Schottky contact for the heterojunction. These results can provide guidance for the future design of BlueP-based electronic devices and for the exploration of new low-dimensional semiconductor transport processes.     

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.     

The barrier-height inhomogeneity in identically prepared Ni/n-type 6H-SiC Schottky diodes

The effective barrier heights and ideality factors of identically fabricated Ni/n-type 6 H-SiC Schottky diodes (23 dots) have been calculated from their experimental forward bias current–voltage (I–V) and reverse bias capacitance–voltage (C–V) characteristics. A statistical study related to the experimental barrier heights (BHs) and ideality factors of the diodes has been made. The effective Schottky barrier heights (SBHs) and ideality factors obtained from the I–V and C–V characteristics have differed from diode to diode. The BHs obtained from the I–V characteristics varied from 0.85 to 1.03 eV, the ideality factors varied from 1.13 to 1.40 and the BHs from C^-2–V characteristics varied from 1.10 to 1.70 eV. The experimental BH and ideality factor distributions obtained from the I–V characteristics are fitted by a Gaussian function, and their mean values are found to be 0.92±0.04 eV and 1.29±0.08 eV, respectively. The lateral homogeneous SBH value of 1.16 eV for the Ni/n-type 6H-SiC diodes has been calculated from a linear extrapolation of the effective barrier heights to n_if=1.03. PACS 79.40.+z; 73.40.Sx; 73.30.+y; 71.20.Nr     

Diffusion kinetics in the Pd/Cu(001) surface alloy

We use atom-tracking scanning tunneling microscopy to study the diffusion of Pd in the Pd/Cu(001) surface alloy as a function of temperature. By following the motion of individual Pd atoms incorporated in the surface, we show that Pd diffuses by a vacancy-exchange mechanism. We measure an activation energy for the diffusion of incorporated Pd atoms of 0.88 eV, which is in good agreement with our ab initio calculated energy of 0.94 eV.     

Excitation of singlet levels of a singly charged scandium ion in e-Sc collisions

The excitation of singlet levels of the singly charged scandium ion is experimentally studied in collisions of slow electrons with scandium atoms. At the exciting electron energy of 30 eV, 59 excitation cross sections are measured. In the electron energy range of 0–200 eV, seven optical excitation functions are recorded. On the basis of these data the total excitation cross sections are calculated for 11 even and 9 odd levels of Sc II, as well as the contribution of cascade population to 8 even and 7 odd levels.     

A Numerical Calculation for Electron Impact Excitation of Copper

The scattering of electrons by atomic copper has been studied using Born approximation and the concept of the generalized oscillator strength (GOS). Differential and total cross-sections for the excitation of the 3d¹⁰ 4p² P state are calculated at incident energies of 100 eV and are compared with other available experimental and theoretical data. The agreement between our calculation for the differential cross-section and the available experimental results is fairly good at the forward angles, while the agreement at large angles is poor. The calculated total cross-sections are compared with the experimental data and those predicted by several theories. It is found that our calculation for the total cross-sections are in a good agreement with the close coupling calculation of Msezane and Henry (1986a, Physical Review A 33, 1631) for incident energies greater than 20 eV. The integrated cross-section measurements of Ismail and Teubner (1995, Journal of Physics B: Atomic, Molecular and Optical Physics 28, 4164) are in good agreement with the present calculation.     

钯金属吸附对半导体性碳纳米管电输运的影响

利用物理蒸发技术,在半导体性的碳纳米管上沉积钯金属,利用导电原子力显微镜检测钯吸附对碳纳米管电输运的影响.结果表明:沉积的钯在碳纳米管上形成纳米颗粒,随着钯颗粒密度的增加,半导体性碳纳米管逐渐向金属性转变.利用第一性原理计算了吸附有钯原子的半导体性单壁碳纳米管的能带结构.研究发现,钯的覆盖率越高,其禁带宽度越窄,直至为零,定性说明了实验结果的合理性. 关键词： 单壁碳纳米管 钯纳米颗粒 导电原子力显微镜 第一性原理计算     

Effect of pressure on electronic and thermoelectric properties of magnesium silicide: A density functional theory study

We study the effect of pressure on electronic and thermoelectric properties of Mg_2Si using the density functional theory and Boltzmann transport equations. The variation of lattice constant, band gap, bulk modulus with pressure is also analyzed. Further, the thermoelectric properties(Seebeck coefficient, electrical conductivity, electronic thermal conductivity) have been studied as a function of temperature and pressure up to 1200 K. The results show that Mg_2Si is an n-type semiconductor with a band gap of 0.21 eV. The negative value of the Seebeck coefficient at all pressures indicates that the conduction is due to electrons. With the increase in pressure, the Seebeck coefficient decreases and electrical conductivity increases. It is also seen that, there is practically no effect of pressure on the electronic contribution of thermal conductivity.The paper describes the calculation of the lattice thermal conductivity and figure of merit of Mg_2Si at zero pressure. The maximum value of figure of merit is attained 1.83 × 10~(-3) at 1000 K. The obtained results are in good agreement with the available experimental and theoretical results.     

Interface contact and modulated electronic properties by external vertical strains and electric fields in graphene/MoS2 heterostructure

Based to the first-principles calculations, we study the electronic properties of graphene/MoS₂ heterostructure by modulating the vertical strains and applying external electric field. Graphene/MoS₂ heterostructure is a van der Waals heterostructure (vdWH) with the interlayer spacing is 3.2 Å for the equilibrium state, and the contact property of the interface is n-type Schottky contact. The Schottky barrier height (SBH) changes with vertical strains which induces a change of charge transfer between graphene and MoS₂ layer. In addition, with strain or without strain, the applied positive electric field can effectively promote the charge transfer from graphene to MoS₂, while the negative electric field has the opposite effect. These findings support for the design of field effect transistors based on graphene vdWHs.     

The first principle study on the electronic structure and spin ordering of the rare earth palladium sulfide, EuPd3S4

We have performed relativistic first-principles full-potential linearized augmented plane wave (FLAPW) calculation for rare earth palladium sulfide EuPd₃S₄ in the ferromagnetic and antiferromagnetic states. The density of 4f electrons of Eu is taken from a local-spin-density approximation self-interaction correction (LSDA-SIC) atomic calculation. EuPd₃S₄ is found to exhibit antiferromagnetic ordering in its ground state. The charge, orbital, magnetic moment and spin ordering are explained with the electronic structure, the orbital-projected density of states and the total energy study. EuPd₃S₄ is found to be stable in the body-centered Type-I antiferromagnetic state, in agreement with experimental results. Different Eu states are found in antiferromagnetic ordering. The magnetic moments of different states obtained through spin-polarized calculation are also in good agreement with experimental results. The phenomena observed are explained by the orbital hybridization of Eu and Pd ions as compared with the free ions.