Formation of vacancy-impurity complexes by kinetic processes in highly As-doped Si

Positron annihilation experiments have been applied to verify the formation mechanism of electrically inactive vacancy-impurity clusters in highly n-type Si. We show that the migration of V-As pairs at 450 K leads to the formation of V-As2 complexes, which in turn convert to stable V-As3 defects at 700 K. These processes manifest the formation of V-As3 as the dominant vacancy-impurity cluster in highly n-type Si. They further explain the electrical deactivation and clustering of As in epitaxial or ion-implanted Si during postgrowth heat treatment at 700 K.     

Thermodynamic properties and structural stability of thorium dioxide

Using density functional theory (DFT) calculations, we have systematically investigated the thermodynamic properties and structural stabilities of thorium dioxide (ThO(2)). Based on the calculated phonon dispersion curves, we have calculated the thermal expansion coefficient, bulk modulus, and heat capacities at different temperatures for ThO(2) under the quasi-harmonic approximation. All the results are in good agreement with corresponding experiments proving the validity of our methods. Our theoretical studies can aid a clearer understanding of the thermodynamic behaviors of ThO(2) at different temperatures. In addition, we have also studied possible defect formations and diffusion behaviors of helium in ThO(2), to discuss its structural stability. It is found that in intrinsic ThO(2) without any Fermi energy shifts, the interstitial Th(i)(4+) defect rather than oxygen or thorium vacancies, interstitial oxygen, or any kinds of Frenkel pairs, is the most probable to form with an energy release of 1.74 eV. However, after upshifting the Fermi energy, the formation of the other defects also becomes possible. Regarding helium diffusion, we find that only through the thorium vacancy can it occur with the small energy barrier of 0.52 eV. Otherwise, helium atoms can hardly incorporate or diffuse in ThO(2). Our results indicate that upward shifting of the Fermi energy of ThO(2) should be prevented to avoid the formation of thorium vacancies so as to avert helium caused damage.     

Quasiparticle bound states around impurities in d(x(2)-y(2))-wave superconductors

Competition between the two alternative positions (shuffle and glide 111 plane subsets) for the core of a 30 degrees partial dislocation in Si is examined. Using a combination of ab initio total energy calculations with finite temperature free-energy calculations based on an interatomic potential, we obtained free energies for the relevant vacancy-type core defects. Generally, the free energy of vacancy formation in the core of a 30 degrees glide partial dislocation is considerably lower (by more than 1 eV) than in the bulk. However, even at high temperatures, the predicted thermal concentration of the shuffle segments comprised of a row of vacancies in the core is low, placing the 30 degrees partial dislocation in the glide subset position.     

Spin-lattice relaxation in HF and NH3 doped ice and the outdiffusion of impurities

T₁ measurements have been done on pure, NH₃ doped and HF doped ice crystals. Three relaxation processes can be distinguished: a low temperature process, an extrinsic and an intrinsic process at high temperatures with activation energies of 0.08 eV, 0.35 eV and 0.62 eV respectively. Vested vacancies are proposed as defects effective in the low temperature process. The extrinsic high temperature process is due to vacancies which are formed by shifting a HF molecule to an interstitial site. Schottky defects are responsible for the intrinsic high temperature relaxation mechanism. Outdiffusion of HF is found to occur in concentration steps and at high concentrations by an interstitial mechanism.     

Comparative AES and RHEED study of the formation of Pd silicide on clean and oxide covered Si(100) and (111) surfaces

The formation and epitaxial orientation of Pd silicide on clean and native oxide covered Si(100) and (111) surfaces was studied by Auger electron spectroscopy (AES) and reflection high energy electron diffraction (RHEED). Pd was vapor deposited in UHV on to the substrates up to thicknesses of about 6 nm. On clean Si substrates, ultra-thin Pd deposits reacted to form Pd₂Si already at room temperature, as detected by a characteristic splitting of the Si LVV Auger peak. However, a polycrystalline structure with very small crystallite sizes was indicated by diffuse ring patterns in RHEED. When the initial thickness of the Pd deposit exceeded about 3 nm, the diffraction ring pattern of unreacted metal developed. During annealing of room temperature deposits of Pd, the (100) and (111) substrates behaved differently. Larger crystallites formed on Si(100), but the films remained polycrystalline, though textured. On Si(111), virtually perfect epitaxial re-orientation of the silicide was found. When the substrates were initially covered with native oxide of about 2 nm thickness, silicide formation started at about 200°C, resulting in polycrystalline, but strongly textured Pd₂Si. Upon further annealing at temperatures up to 600°C, an additional phase of epitaxially oriented Pd₂Si developed on Si(111), similar to that on clean Si(100). In all experiments, extended annealing at temperatures above 250°C caused segregation of Si to the surface. This was accompanied by the development of an additional peak in the Auger electron spectra at about 313 eV, which we assign to a plasmon loss of δE = 17 eV in the Si overlayer, being excited by Pd Auger electrons of energy 330 eV.     

Interaction of vacancies with impurities in iron

Muon Spin Rotation (γSR) experiments were performed on diluted (400 ppm) iron alloys. The annealing behaviour of electron irradiated samples was studied. We found that below T_A=200 K, muons are trapped at isolated vacancies (ν=30 MHz). Around 200 K the isolated vacancies disappear and, in some of the samples, a new signal, which is assigned to a vacancy-impurity pair, shows up. From the disappearance of this signal, the vacancy-impurity binding energy is derived.     

Fluorine in silicon: diffusion,trapping, and precipitation

The effect of vacancies on the behavior of F in crystalline Si has been elucidated experimentally for the first time. With positron annihilation spectroscopy and secondary ion mass spectroscopy, we find that F retards recombination between vacancies (V) and interstitials (I) because V and I trap F to form complexes. F diffuses in the V-rich region via a vacancy mechanism with an activation energy of 2.12+/-0.08 eV. After a long annealing time at 700 degrees C, F precipitates have been observed by cross-section transmission electron microscopy which are developed from the V-type defects around the implantation range and the I-type defects at the end of range.     

Experimental observation of pseudogap in a modulation-doped Mott insulator: Sn/Si(111)-(√30×√30)R30°

Unusual quantum phenomena usually emerge upon doping Mott insulators. Using a molecular beam epitaxy system integrated with cryogenic scanning tunneling microscope, we investigate the electronic structure of a modulation-doped Mott insulator Sn/Si(111)-($\sqrt{3}\times \sqrt{3})R$30$^\circ$. In underdoped regions, we observe a universal pseudogap opening around the Fermi level, which changes little with the applied magnetic field and the occurrence of Sn vacancies. The pseudogap gets smeared out at elevated temperatures and alters in size with the spatial confinement of the Mott insulating phase. Our findings, along with the previously observed superconductivity at a higher doping level, are highly reminiscent of the electronic phase diagram in the doped copper oxide compounds.     

氮化铝薄膜的硅热扩散掺杂研究

采用热扩散方法,对AlN薄膜进行了Si掺杂。利用电子能量散射谱(EDS)以及高温变温电导对薄膜进行了分析。EDS测试结果表明:在1 250 ℃的温度下,氮化硅(SiN_x)作为Si的扩散源,可以实现对AlN薄膜的Si热扩散掺杂。高温电流-电压(I-V)测试表明:在460 ℃测试温度下,AlN薄膜在热扩散掺杂以后,其电导从1.9×10^-3 S·m^-1增加到2.1×10^-2 S·m^-1。高温变温电导测试表明:氮空位(V³⁺_N)和Si在AlN中的激活能为1.03 eV和0.45 eV。     

Photoluminescence studies of vacancies and vacancy-impurity complexes in annealed GaAs

Photoluminescence measurements made at various depths below the surface of annealed GaAs single crystals are compared with vacancy distribution profiles obtained from electrical measurements. Results on undoped n-GaAs indicate that isolated Ga or As vacancies form non radiative centers. A broad-band emission at 1.20 eV, arising from V_Ga-donor complexes, is observed in spectra taken from n-type samples doped with Si, Sn or Te. The intensity of the 1.20eV band varies with depth and reaches its maximum value in the region where Ga vacancies are dominant. These results show the consistency between photoluminescence and electrical measurements. A band at 1.37eV has previously been assigned to V_As-acceptor complexes. This band was observed in this study only when the samples had been annealed in ampoules prepared from quartz containing traces of Cu. It is concluded that the 1.37eV band is due to Cu contamination rather than V_As-acceptor complexes.     

Optical and photoelectric properties of pure and cadmium-and lead-doped neodymium sesquisulfide thin films

A technique for preparing γ-Nd₂S₃ crystalline thin films through discrete vacuum thermal evaporation of a presynthesized bulk material is developed. The films deposited are doped with cadmium and lead. The reflectance and transmittance spectra of the films are measured in the photon energy range 0.2–3.0 eV at a temperature of 300 K. The frequency analysis of the absorption coefficient demonstrates that the γ-Nd₂S₃ films are characterized by an exponential absorption edge. The photoconductivity spectra and temperature dependences of the photoconductivity for the γ-Nd₂S₃ films doped with cadmium and lead are measured in the photon energy range 0.2–3.3 eV at temperatures varying from 115 to 380 K. The experimental data obtained are interpreted under the assumption that the acceptor levels formed by vacancies in the cation sublattice and compensated for by cadmium and lead donor dopants play a crucial role in the photoconduction. The ionization energy at the lead donor level is determined.     

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.     

Cathodoluminescence properties of silicon nanocrystallites embedded in silicon oxide thin films

Cathodoluminescence (CL) spectra for the Si nanocrystallites embedded in a matrix of silicon oxide films are measured at room temperature. The CL spectra consist of two principal bands whose peak energies are in a near-infrared (NIR) region (<1.6 eV) and in a blue region (2.6 eV), respectively. The spectral feature of the NIR CL band is similar to the corresponding PL spectra. The strong correlation between the presence of Si nanocrystallites and the formation of the NIR CL band are found as well as the PL spectrum. The peak energy of the blue CL band is slightly lower than that of the luminescence band originating from oxygen vacancies (≡Si–Si≡) in SiO₂. Therefore, the blue CL band is considered to come from Si_n clusters with n3 in the oxide matrix. Under irradiation of electron beams, degradation of the intensity is observed for both the CL bands but the decay characteristics are different.     

Defects in hexagonal-AlN sheets by first-principles calculations

Theoretical calculations focused on the stability of an infinite hexagonal AlN (h-AlN)sheet and its structural and electronic properties were carried out within the frameworkof DFT at the GGA-PBE level of theory. For the simulations, an h-AlN sheet model systemconsisting in 96 atoms per super-cell has been adopted. For h-AlN, we predict an Al-N bondlength of 1.82 Å and an indirect gap of 2.81 eV as well as a cohesive energy which is by6% lower than that of the bulk (wurtzite) AlN which can be seen as a qualitativeindication for synthesizability of individual h-AlN sheets. Besides the study of a perfecth-AlN sheet, also the most typical defects, namely, vacancies, anti-site defects andimpurities were also explored. The formation energies for these defects were calculatedtogether with the total density of states and the corresponding projected states were alsoevaluated. The charge density in the region of the defects was also addressed.Energetically, the anti-site defects are the most costly, while the impurity defects arethe most favorable, especially so for the defects arising from Si impurities. Defects suchas nitrogen vacancies and Si impurities lead to a breaking of the planar shape of theh-AlN sheet and in some cases to the formation of new bonds. The defects significantlychange the band structure in the vicinity of the Fermi level in comparison to the bandstructure of the perfect h-AlN which can be used for deliberately tailoring the electronicproperties of individual h-AlN sheets.     

淬入空位在AuCu有序化过程中的作用

本文通过电阻测量研究了淬火和退火温度对AuCu合金有序化过程的影响,结果表明:1.AuCu合金的有序化过程可分为两个阶段:1)局部有序或有序相成核阶段,电阻上升;2)有序相(或畴)长大阶段,电阻下降。2.淬火后低温退火时,AuCu有序化主要是通过过饱和的淬入空位在金属中的移动而实现的。有序化的速度正比于淬入空位的浓度和移动率。3.通过有序化速度随淬火温度和退火温度的变化,测得AuCu中空位的形成能E_f和移动激活能E_m相应为0.95eV和0.81eV。4.在等温退     

Full current statistics of incoherent "cold electrons"

We evaluate the full current statistics (FCS) in the low-dimensional (1D and 2D) diffusive conductors in the incoherent regime eV>E(Th)=D/L(2), E(Th) being the Thouless energy. It is shown that the Coulomb interaction substantially enhances the probability of big current fluctuations for short conductors with E(Th)>1/tau(E), tau(E) being the energy relaxation time, leading to the exponential tails in the current distribution. The current fluctuations are most strong for low temperatures, provided E(Th) approximately [(eV)(2)/Dnu(2)(1)](1/3) for 1D and E(Th) approximately (eV/g)ln(g for 2D, where g is a dimensionless conductance and nu(1) is a 1D density of states. The FCS in the "hot electron" regime is also discussed.     

Shallow acceptor luminescence in GaAs grown by liquid phase epitaxy

Two pairs of photoluminescence (PL) emission bands between 1.494 and 1.480 eV have been observed at 4.2°K from high purity, undoped GaAs layers grown by liquid phase epitaxy. The PL emission from doped layers grown after incremental Si additions to a single parent melt suggests that Si acceptors are responsible for the lower energy pair of bands near 1.484 eV. The identity of the acceptor species responsible for the higher energy pair near 1.493 eV is presently unknown.     

Hybrid density functional study of optically active Er3+ centers in GaN

Understanding the luminescence of GaN doped with erbium (Er) requires a detailed knowledge of the interaction between the rare‐earth dopant and the nitride host, including intrinsic defects and other impurities that may be present in the host material. We address this problem through a first‐principles hybrid density functional study of the structure, energetics, and transition levels of the Er impurity and its complexes with N and Ga vacancies, substitutional C and O impurities, and H interstitials in wurtzite GaN. We find that, in the interior of the material, Er_Ga is the dominant Er³⁺ center with a formation energy of 1.55 eV, Er_Ga–V_N possesses a deep donor level at 0.61 eV which can assist in the transfer of energy to the 4f ‐electron core. Multiple optically active Er³⁺ centers are possible in Er‐doped GaN. (© 2015 WILEY‐VCH Verlag GmbH &Co. KGaA, Weinheim)     

n型掺杂GaAs中重空穴的飞秒动力学

本文采用fs脉冲饱和吸收光谱技术研究了室温下Si掺杂GaAs在电子激发态处于费密面附近时重空穴的超快弛豫特性。测量到重空穴的热化时间约为300fs,与理论计算结果一致,表明重空穴-光学声子散射是主要的热化途径,并得到光学形变势常数d₀为31eV.     

Cr掺杂以及Mo和Cr双掺Mn4Si7的第一性原理计算

采用基于密度泛函理论中第一性原理的赝势平面波法,分别对本征Mn4Si7、Cr掺杂Mn4Si7以及Cr和Mo双掺Mn4Si7的电子结构及光学性质进行了计算和分析。计算结果表明本征Mn4Si7禁带宽度为Eg=0.813 eV,Cr掺杂Mn4Si7禁带宽度为Eg=0.730 eV,Cr和Mo双掺Mn4Si7禁带宽度为Eg=0.620 eV,均为间接带隙半导体、p型掺杂。此外,在低能区掺杂体系的介电函数、折射率、消光系数、吸收系数以及光电导率均强于本征Mn4Si7,表明Cr掺杂Mn4Si7以及Cr和Mo双掺Mn4Si7有运用于红外光电子器件的巨大潜力。