表面悬挂键对GaAs纳米线掺杂的影响及其钝化

利用第一性原理计算方法研究了表面悬挂键对GaAs纳米线掺杂的影响及其钝化．计算结果显示,不论是闪锌矿结构还是纤锌矿结构,GaAs纳米线表面Ga原子上带正电荷的表面悬挂键都是一类稳定的缺陷,并且这种稳定性不会随着纳米线直径的变化而变化．这种表面悬挂键会形成载流子陷阱中心从而从p型掺杂的GaAs纳米线俘获空穴,使得纳米线的掺杂效率下降．和NH₃相比,NO₂ 具有足够的电负性来俘获GaAs纳米线表面悬挂键上的未配对电子,从而有效地钝化GaAs纳米线的表面悬挂键,提高纳米线的p型掺杂效率,并且这种钝化特性不会随着纳米线直径的变化而改变．     

Theoretical study on the improvement of the doping efficiency of Al in 4H-SiC by co-doping group-IVB elements

The p-type doping efficiency of 4H silicon carbide (4H-SiC) is rather low due to the large ionization energies of p-type dopants. Such an issue impedes the exploration of the full advantage of 4H-SiC for semiconductor devices. In this study, we show that co-doping group-IVB elements effectively decreases the ionization energy of the most widely used p-type dopant, i.e., aluminum (Al), through the defect-level repulsion between the energy levels of group-IVB elements and that of Al in 4H-SiC. Among group-IVB elements Ti has the most prominent effectiveness. Ti decreases the ionization energy of Al by nearly 50%, leading to a value as low as ~0.13 eV. As a result, the ionization rate of Al with Ti co-doping is up to ~5 times larger than that without co-doping at room temperature when the doping concentration is up to 10¹⁸ cm^-3. This work may encourage the experimental co-doping of group-IVB elements such as Ti and Al to significantly improve the p-type doping efficiency of 4H-SiC.     

Thermoelectric properties of porous silicon

We have studied the thermoelectric properties of porous silicon, a nanostructured, yet single-crystalline form of silicon. Using electrochemical etching, liquid-phase doping, and high-temperature passivation, we show that porous Si can be fabricated such that it has thermoelectric properties superior to bulk Si, for both n- and p-type doping. Hall measurements reveal that the charge carrier mobility is reduced compared to the bulk material which presently limits the increase in thermoelectric efficiency.     

A molecular dynamics study of boron and nitrogen in diamond

Based upon molecular dynamics simulation via the Tersoff many-body potential, we proposed the co-doping method for fabricating n-type diamond. We calculated the optimal co-doping configurations of n-type (nitrogen) and p-type (boron) dopants, the stable structure of a boron atom in diamond is associated with four nitrogen atoms placed at the nearest neighbour positions, the total energy of the system with the stable structure is 136 MeV lower than that of the system with the nitrogen atoms placed in others positions. The results indicated that the co-dopants of nitrogen and boron were the perfect candidates to make n-type diamond, and additional boron would increase the solubility limit of nitrogen in diamond, reduce the lattice-relaxation energy of crystal and improve its doping efficiency in diamond.     

基于GaSb/CdS薄膜热光伏电池的器件设计

基于GaSb薄膜热光伏器件是降低热光伏系统成本的有效途径之一, 本文主要针对GaSb/CdS薄膜热光伏器件结构进行理论分析. 采用AFORS-HET软件进行模拟仿真, 分析GaSb和CdS两种材料各自的缺陷态密度、界面态对电池性能的影响. 根据软件模拟可以得知, 吸收层GaSb的缺陷态密度以及GaSb与CdS之间的界面态密度是影响电池性能的重要因素. 当GaSb缺陷态增加时, 主要影响电池的填充因子, 电池效率明显下降. 而作为窗口层的CdS缺陷态密度对电池性能影响不明显, 当CdS缺陷态密度上升4个数量级时, 电池效率仅下降0.11%.     

Assessing the effect of hydrogen on the electronic properties of 4H-SiC

As a common impurity in 4H silicon carbide (4H-SiC), hydrogen (H) may play a role in tuning the electronic properties of 4H-SiC. In this work, we systemically explore the effect of H on the electronic properties of both n-type and p-type 4H-SiC. The passivation of H on intrinsic defects such as carbon vacancies (V_C) and silicon vacancies (V_Si) in 4H-SiC is also evaluated. We find that interstitial H at the bonding center of the Si-C bond (H_i^bc) and interstitial H at the tetrahedral center of Si (H_i^Si-te) dominate the defect configurations of H in p-type and n-type 4H-SiC, respectively. In n-type 4H-SiC, the compensation of H_i^Si-te is found to pin the Fermi energy and hinder the increase of the electron concentration for highly N-doped 4H-SiC. The compensation of H_i^bc is negligible compared to that of V_C on the p-type doping of Al-doped 4H-SiC. We further examine whether H can passivate V_C and improve the carrier lifetime in 4H-SiC. It turns out that nonequilibrium passivation of V_C by H is effective to eliminate the defect states of V_C, which enhances the carrier lifetime of moderately doped 4H-SiC. Regarding the quantum-qubit applications of 4H-SiC, we find that H can readily passivate V_Si during the creation of V_Si centers. Thermal annealing is needed to decompose the resulting V_Si-nH (n=1-4) complexes and promote the uniformity of the photoluminescence of V_Si arrays in 4H-SiC. The current work may inspire the impurity engineering of H in 4H-SiC.     

Quantum thermodynamic processes: a control theory for machine cycles

The minimal set of thermodynamic control parameters consists of a statistical (thermal) and a mechanical one. These suffice to introduce all the pertinent thermodynamic variables; thermodynamic processes can then be defined as paths on this 2-dimensional control plane. Putting aside coherence we show that for a large class of quantum objects with discrete spectra and for the cycles considered the Carnot efficiency applies as a universal upper bound. In the dynamic (finite time) regime renormalized thermodynamic variables allow to include non-equilibrium phenomena in a systematic way. The machine function ceases to exist in the large speed limit; the way, in which this limit is reached, depends on the type of cycle considered.     

Si molecular beam Epitaxy: A model for temperature dependent incorporation probabilities and depth distributions of dopants exhibiting strong surface segregation

A model describing the incorporation of thermal dopants into single crystal films grown by molecular beam epitaxy (MBE) is presented. The model is general, accounts for dopant surface segregation during deposition, and allows dopant incorporation probabilities and depth profiles to be calculated as a function of film growth conditions (e.g. deposition rate, dopant beam flux, and growth temperature T_s). Input data to the model include thermodynamic parameters such as the free energy of segregation and dopant-surface binding energies together with kinetic parameters such as incident fluxes and dopant diffusivities. The model is applied here to Si MBE in which common dopants are typically characterized by strong surface segregation and temperature-dependent incorporation probabilities σ. Calculated values of σ(T_s) and calculated depth profiles were found to agree very well with available experimental data for both group-III acceptors and group-V donors in Si. In addition, the model predicts, in agreement with limited experimental data, that a growth parameter range exists in which abrupt doping profiles can be obtained, even for dopants which exhibit strong surface segregation. Finally, transition temperatures from equilibrium to kinetically-limited segregation are determined for several dopants.     

Li 掺杂ZnO薄膜的导电和发光特性

通过将含有原子数分数为2%锂的Zn-Li合金薄膜和金属锌薄膜在500℃氮气氛中退火2h,然后在700℃氧气氛下退火1h的方法分别制备出ZnO:Li和ZnO薄膜。Hall效应测量表明,其导电类型分别为p型和n型。通过He-Cd激光器的325nm线激发,测量了样品室温和低温(12K)光致发光光谱,并根据ZnO:Li薄膜的低温发光光谱特征,计算出Li相关受主能级位于价带顶137meV处。     

First-principles calculation on p-type conduction of (Sb,N) codoping in ZnO

Based on first-principles calculations, (Sb, N) codoped ZnO are investigated. We find that Sb_Zn–4N_O have lower formation energy and can form p-type conduction with smaller hole effective mass. In comparation to monodoping of Sb, Sb_Zn–4N_O complex can form better p-type conductivity than Sb_Zn–2V_Zn, which may be strongly compensated by Sb_Zn defect and result in a decrease of p-type conduction. So we inferred that (Sb, N) codoping in ZnO under O-poor condition should be a realizable candidate of p-type conduction.     

First-principles study of the band gap tuning and doping control in CdSe_xTe_(1-x) alloy for high efficiency solar cell

CdTe is one of the leading materials for low cost, high efficiency thin-film solar cells with a nearly ideal band gap of 1.48 eV. However, its solar to electricity power conversion efficiency(PCE) is hindered by the relatively low open circuit voltage(VOC) due to intrinsic defect related issues. Here, we propose that alloying CdTe with CdSe could possibly improve the solar cell performance by reducing the "ideal" band gap of CdTe to gain more short-circuit current from long-wavelength absorption without sacrificing much VOC. Using the hybrid functional calculation, we find that the minimum band gap of the CdTe_(1-x)Se_x alloy can be reduced from 1.48 eV at x = 0 to 1.39 eV at x = 0.32, and most of the change come from the lowering of the conduction band minimum. We also show that the formation of the alloy can improve the p-type doping of CuCdimpurity based on the reduced effective formation energy and nearly constant effective transition energy level, thus possibly enhance VOC, thus PCE.     

Exact infinite-time statistics of the Loschmidt echo for a quantum quench

The equilibration dynamics of a closed quantum system is encoded in the long-time distribution function of generic observables. In this Letter we consider the Loschmidt echo generalized to finite temperature, and show that we can obtain an exact expression for its long-time distribution for a closed system described by a quantum XY chain following a sudden quench. In the thermodynamic limit the logarithm of the Loschmidt echo becomes normally distributed, whereas for small quenches in the opposite, quasicritical regime, the distribution function acquires a universal double-peaked form indicating poor equilibration. These findings, obtained by a central limit theorem-type result, extend to completely general models in the small-quench regime.     

Defect physics of the quasi-two-dimensional photovoltaic semiconductor GeSe

GeSe has recently emerged as a photovoltaic absorber material due to its attractive optical and electrical properties as well as earth abundancy and low toxicity. However, the efficiency of GeSe thin-film solar cells (TFSCs) is still low compared to the Shockley-Queisser limit. Point defects are believed to play important roles in the electrical and optical properties of GeSe thin films. Here, we perform first-principles calculations to study the defect characteristics of GeSe. Our results demonstrate that no matter under the Ge-rich or Se-rich condition, the Fermi level is always located near the valence band edge, leading to the p-type conductivity of undoped samples. Under Se-rich condition, the Ge vacancy (V_Ge) has the lowest formation energy, with a (0/2-) charge-state transition level at 0.22 eV above the valence band edge. The high density (above 10¹⁷ cm^-3) and shallow level of V_Ge imply that it is the p-type origin of GeSe. Under Se-rich growth condition, Se_i has a low formation energy in the neutral state, but it does not introduce any defect level in the band gap, suggesting that it neither contributes to electrical conductivity nor induces non-radiative recombination. In addition, Ge_i introduces a deep charge-state transition level, making it a possible recombination center. Therefore, we propose that the Se-rich condition should be adopted to fabricate high-efficiency GeSe solar cells.     

Electrically deactivating nearest-neighbor donor-pair defects in Si

Based on first-principles density-functional calculations, we propose a class of nearest-neighbor donor pairs that are energetically favorable in highly n-type Si. These donor pairs comprise dopant atoms either fourfold coordinated at the nearest-neighbor distance or threefold coordinated through bond-breaking relaxations. For P and As dopants, the two defect states are very close in energy, less than 0.1 eV, while the threefold coordinated state is more stable by 0.24 eV for Sb dopants. The former state has a very deep donor level close to the valence band maximum, while the defect level lies deep inside the valence band for the latter. Thus, both the donor pairs are electrically inactive at very high doping levels, and they are suggested to be responsible for the observed saturation of carriers.     

Theoretical study on the improvement of the doping efficiency of Al in 4H-SiC by co-doping group-ⅣB elements

The p-type doping efficiency of 4H silicon carbide(4H-SiC)is rather low due to the large ionization energies of p-type dopants.Such an issue impedes the explora...     

掺杂GaN/AlN超晶格第一性原理计算研究

第一性原理计算方法在解释实验现象和预测新材料结构及其性质上有着重要作用. 因此, 通过基于密度泛函理论的第一性原理的方法, 本文系统地研究了Mg和Si掺杂闪锌矿和纤锌矿两种晶体结构的GaN/AlN超晶格体系中的能量稳定性以及电学性质. 结果表明: 在势阱层(GaN 层)中, 掺杂原子在体系中的掺杂形成能不随掺杂位置的变化而发生变化, 在势垒层(AlN层)中也是类似的情况, 这表明对于掺杂原子来说, 替代势垒层(或势阱层)中的任意阳离子都是等同的; 然而, 相比势阱层和势垒层的掺杂形成能却有很大的不同, 并且势阱层的掺杂形成能远低于势垒层的掺杂形成能, 即掺杂元素(Mg_Ga, Mg_Al, Si_Ga和Si_Al)在势阱区域的形成能更低, 这表明杂质原子更易掺杂于结构的势阱层中. 此外, 闪锌矿更低的形成能表明: 闪锌矿结构的超晶格体系比纤锌矿结构的超晶格体系更易于实现掺杂; 其中, 闪锌矿结构中, 负的形成能表明: 当Mg原子掺入闪锌矿结构的势阱层中会自发引起缺陷. 由此, 制备以闪锌矿结构超晶格体系为基底的p型半导体超晶格比制备n型半导体超晶格需要的能量更低并且更为容易制备. 对于纤锌矿体系来说, 制备p型和n型半导体的难易程度基本相同. 电子态密度对掺杂体系的稳定性和电学性质进一步分析发现, 掺杂均使得体系的带隙减小, 掺杂前后仍然为第一类半导体. 综上所述, 本文内容为当前实验中关于纤锌矿结构难以实现p型掺杂问题提供了一种新的技术思路, 即可通过调控相结构实现其p型掺杂.     

Observation of charged excitons in hole-doped carbon nanotubes using photoluminescence and absorption spectroscopy

We report the first observation of trions (charged excitons), three-particle bound states consisting of one electron and two holes, in hole-doped carbon nanotubes at room temperature. When p-type dopants are added to carbon nanotube solutions, the photoluminescence and absorption peaks of the trions appear far below the E11 bright exciton peak, regardless of the dopant species. The unexpectedly large energy separation between the bright excitons and the trions is attributed to the strong electron-hole exchange interaction in carbon nanotubes.     

Time scale for energy equipartition in a two-dimensional FPU model

The FPU problem, i.e., the problem of energy equipartition among normal modes in a weakly nonlinear lattice, is here studied in dimension two, more precisely in a model with triangular cell and nearest-neighbors Lennard-Jones interaction. The number n of degrees of freedom ranges from 182 to 6338. Energy is initially equidistributed among a small number n(0) of low frequency modes, with n(0) proportional to n. We study numerically the time evolution of the so-called spectral entropy and the related "effective number" n(eff) of degrees of freedom involved in the dynamics; in this (rather typical) way we can estimate, for each n and each specific energy (energy per degree of freedom) epsilon, the time scale T(n)(epsilon) for energy equipartition. Numerical results indicate that in the thermodynamic limit the equipartition times are short: more precisely, for large n at fixed epsilon we find a limit curve T(infinity)(epsilon), and T(infinity) grows only as epsilon(-1) for small epsilon. Larger equipartition times are obtained by lowering epsilon, at fixed n, below a crossover value epsilon(c)(n). However, epsilon(c) appears to vanish by increasing n (faster than 1n), and the total energy E=nepsilon, rather than epsilon, appears to be the relevant variable when n is large and epsilon相似文献   

Atomic control of conductivity versus ferromagnetism in wide-gap oxides via selective doping: V, Nb, Ta in anatase TiO2

We identify two general types of electronic behaviors for transition-metal impurities that introduce excess electrons in oxides. (i) The dopants introduce resonant states inside the host conduction band and produce free electrons; (ii) the dopants introduce a deep gap state that carries a magnetic moment. By combining electronic structure calculations, thermodynamic simulations, and percolation theory, we quantify these behaviors for the case of column V-B dopants in anatase TiO2. Showing behavior (i), Nb and Ta dopants can convert the insulator TiO2 into a transparent conductor. Showing behavior (ii), V dopants could convert nonmagnetic TiO2 into a ferromagnet. Whether a dopant shows behavior (i) or (ii) is encoded in its atomic d orbital energy.     

Atomic and electronic structures of p-type dopants in 4H-SiC

Using hybrid density functional calculation,we study the atomic and electronic structures of p-type dopants,B,Al and Ga,in 4 H-SiC.For B,depending on the growth condition,it can occupy both Si and C sites.In contrast,Al and Ga on the C sites exhibit too high formation energy to exist in a significant amount.In 4 H-SiC,there exist two types of Si sites in wurtzite-like and zincblende-like local coordination,respectively.Our calculations suggest that the dopant atoms have negligible preference occupying the two sites.In neutral charge state,all the dopants exhibit significant distortions from the structure in the negatively charged state.For most cases,our calculations yield three distorted structures,in which the most stable one has the dopant atom displaced along its bond with one of the surrounding equatorial Si or C atoms,lowering the C_(3 v) symmetry to Cs symmetry(i.e.,a mirror symmetry only).Among the three dopant elements,Al on Si sites exhibits overall the lowest formation energy and the shallowest acceptor level.Nevertheless,it is not a hydrogenic dopant with the acceptor level 0.12 eV above the valence band maximum based on calculation using a 400-atom supercell.Its corresponding defect state exhibits apparent localization along the [0001] direction,but it is relatively delocalized in the(0001) plane.