锡基钙钛矿太阳能电池载流子传输层的探讨

锡基钙钛矿太阳能电池可避免铅元素对环境带来的污染,近年来已成为光伏领域的研究热点.本文以SCAPS-1D太阳能电池数值模拟软件为平台,对不同电子传输层和不同空穴传输层的锡基钙钛矿太阳能电池器件的性能进行数值仿真对比,从理论上分析不同载流子传输层的锡基钙钛矿太阳能电池的性能差异.结果显示,载流子传输层与钙钛矿层的能带对齐对电池性能至关重要.电子传输层具有更高的导带或电子准费米能级以及空穴传输层具有更低的价带或空穴准费米能级时,对电池输出更大的开路电压有促进作用.另外,当电子传输层的导带高于钙钛矿层导带或钙钛矿层的价带高于空穴传输层的价带时,钙钛矿层与载流子传输层界面形成spike势垒,界面复合机制相对较弱,促使电池获得更佳的性能.当Cd0.5Zn0.5S和MASnBr3分别作为电子传输层和空穴传输层时,与其他材料相比,获得了更优的输出特性:开路电压Voc=0.94 V,短路电流密度Jsc=30.35 mA/cm^2,填充因子FF=76.65%,功率转换效率PCE=21.55%,可认为Cd0.5Zn0.5S和MASnBr3是设计锡基钙钛矿太阳能电池结构合适的载流子传输层材料.这些模拟结果有助于实验上设计并制备高性能的锡基钙钦矿太阳能电池.     

Influence of the sequence on the ab initio band structures of single and double stranded DNA models

The solid state physical approach is widely used for the characterization of electronic properties of DNA. In the simplest case the helical symmetry is explicitly utilized with a repeat unit containing only a single nucleotide or nucleotide pair. This model provides a band structure that is easily interpretable and reflects the main characteristic features of the single nucleotide or a nucleotide pair chain, respectively. The chemical variability of the different DNA chains is, however, almost completely neglected in this way. In the present work we have investigated the effect of the different sequences on the band structure of periodic DNA models. For this purpose we have applied the Hartree–Fock crystal orbital method for single and double stranded DNA chains with two different subsequent nucleotides in the repeat unit of former and two different nucleotide pairs in the latter case, respectively. These results are compared to simple helical models with uniform sequences. The valence and conduction bands related to the stacked nucleotide bases of single stranded DNA built up only from guanidine as well as of double stranded DNA built up only from guanidine–cytidine pairs showed special properties different from the other cases. Namely, they had higher conduction and lower valence band positions and this way larger band gaps and smaller widths of these bands. With the introduction of non-uniform guanidine containing sequences band structures became more similar to each other and to the band structures of other sequences without guanidine. The maximal bandwidths of the non-uniform sequences are considerably smaller than in the case of uniform sequences implying smaller charge carrier mobilities both in the conduction and valence bands.     

Electron states,effective masses and transverse effective charge of InAs quantum dots

The electron energy levels, direct energy band gaps, electron and hole effective masses as well as the transverse effective charge of InAs spherically shaped quantum dots have been studied as a function of the quantum dot radius considered as varying from 1 to 10 nm. The direct energy band-gap as well as the electron and heavy hole effective masses decrease non-linearly with increasing the quantum dot radius. Nevertheless, the transverse effective charge is found to increase with increasing the quantum dot radius. It is concluded that the quantum confinement has a strong influence on all the studied physical quantities for quantum dot radius below 6 nm. The results of the present contribution show that more opportunities can be offered to tailor desired optoelectronic properties surpassing those presented by bulk InAs materials.     

Inverted structure perovskite solar cells: A theoretical study

We analysed perovskite CH₃NH₃PbI_3-xCl_x inverted planer structure solar cell with nickel oxide (NiO) and spiro-MeOTAD as hole conductors. This structure is free from electron transport layer. The thickness is optimized for NiO and spiro-MeOTAD hole conducting materials and the devices do not exhibit any significant variation for both hole transport materials. The back metal contact work function is varied for NiO hole conductor and observed that Ni and Co metals may be suitable back contacts for efficient carrier dynamics. The solar photovoltaic response showed a linear decrease in efficiency with increasing temperature. The electron affinity and band gap of transparent conducting oxide and NiO layers are varied to understand their impact on conduction and valence band offsets. A range of suitable band gap and electron affinity values are found essential for efficient device performance.     

1-碘丙烷分子的电子动量谱学研究：自旋-轨道耦合效应与分子内轨道相互作用

利用不对称不共面电子动量谱仪,在2.5 keV碰撞能量下,采用高精度的SAC-CI方法计算了1-碘丙烷分子束缚能谱,同时采用Hartree-Fock、B3LYP/aug-cc-pVTZ(C,H)6-311G^**(I)方法计算其电子动量分布. 并对电离能峰进行了标示. 结合非相对论与相对论计算方法以及自然键轨道分析,对最外层两个轨道(碘的5p孤对)的自旋-轨道耦合效应与分子内轨道相互作用进行了比较. 两种相互作用对电子动量分布的不同影响是可观的. 实验结果与相对论计算的结果一致,表明1-碘丙烷分子内自旋-轨道耦合效应占主导.     

Atomistic tight-binding computations of the structural and optical properties of CdTe/CdX (X=S and Se)/ZnS core/shell/shell nanocrystals

A study of CdTe/CdX (X=S and Se)/ZnS core/shell/shell nanocrystals is carried out using atomistic tight-binding theory and the configuration interaction method to provide information for applications in bioimaging, biolabeling, display devices and near-infrared electronic instruments. The calculations yield the dependences of the internal and external passivated shells on the natural behaviours of CdTe/CdX (X=S and Se)/ZnS core/shell/shell nanocrystals. The reduction of the optical band gaps is observed with increasing numbers of monolayers in the external ZnS shell due to quantum confinement. Interestingly, the optical band gaps of CdTe/CdS/ZnS core/shell/shell nanocrystals are greater than those of CdTe/CdSe/ZnS core/shell/shell nanocrystals. In the presence of an external ZnS-coated shell, electron–hole wave function overlaps, oscillation strengths, ground-state exchange energies and Stokes shift are improved, whereas ground-state coulomb energies and fine-structure splitting are reduced. The oscillation strengths, Stokes shift and fine-structure splitting are reduced with the increase in external ZnS shell thickness. The oscillation strengths, Stokes shift and fine-structure splitting of CdTe/CdS/ZnS core/shell/shell nanocrystals are larger than those of CdTe/CdSe/ZnS core/shell/shell nanocrystals. Reduction of the atomistic electron–hole interactions is observed with increasing external ZnS shell size. The strong electron–hole interactions are more probed in CdTe/CdS/ZnS core/shell/shell nanocrystals than in CdTe/CdSe/ZnS core/shell/shell nanocrystals.     

Level discrimination of frozen and random noise

This paper examines how the difference limen for level, delta L, is affected by stimulus bandwidth and variability. The delta L's were measured in three normal listeners using an adaptive two-interval, forced-choice procedure. The 30-ms stimuli were a 3-kHz tone and nine noise bands with half-power bandwidths ranging from 50 Hz-12 kHz. Except for the 12-kHz bandwidth, which was a low-pass noise, the noise bands were centered at 3 kHz. The delta L's were measured for both frozen and random noises presented at 30, 60, or 90 dB SPL overall. For frozen noises, the same sample of noise was presented throughout a block of 50 trials; for the random noises, different samples of noise were used in each interval of the trials. Results show that the delta L's are higher for random than for frozen noises at narrow bandwidths, but not at wide bandwidths. The delta L's for frozen narrow-band noises decrease with increasing level and are similar to those for the pure tone, whereas the delta L's for wideband noises are only slightly smaller at 90 than at 30 dB SPL. An unexpected finding is that the delta L's are larger at 60 than at 30 dB SPL for both frozen and random noises with bandwidths greater than one critical band. The effect of bandwidth varies with level: The delta L's decrease with increasing bandwidth at low levels, but are nearly independent of bandwidth at 90 dB SPL. The interaction of bandwidth and level is consistent with the multiband excitation-pattern model, but the nonmonotonic behavior of delta L as a function of level suggests modifications to the model.     

Interfaces as design tools for short-period InAs/GaSb type-II superlattices for mid-infrared detectors

The effect of interface anisotropy on the electronic structure of InAs/GaSb type-II superlattices is exploited in the design of thin-layer superlattices for mid-IR detection threshold. The design is based on a theoretical envelope function model that incorporates the change of anion and cation species across InAs/GaSb interfaces, in particular, across the preferred InSb interface. The model predicts that a given threshold can be reached for a range of superlattice periods with InAs and GaSb layers as thin as a few monolayers. Although the oscillator strengths are predicted to be larger for thinner period superlattices, the absorption coefficients are comparable because of the compensating effect of larger band widths. However, larger intervalence band separations for thinner-period samples should lead to longer minority electron Auger lifetimes and higher operating temperatures in p-type SLs. In addition, the hole masses for thinner-period samples are on the order the free-electron mass rather than being effectively infinite for the wider period samples. Therefore, holes should also contribute to photoresponse. A number of superlattices with periods ranging from 50.6 to 21.2 Å for the 4 μm detection threshold were grown by molecular beam epitaxy based on the model design. Low temperature photoluminescence and photoresponse spectra confirmed that the superlattice band gaps remained constant at 330 meV although the period changed by the factor of 2.5. Overall, the present study points to the importance of interfaces as a tool in the design and growth of thin superlattices for mid-IR detectors for room temperature operation.     

Two-carrier transition in radiative recombination of two-dimensional electrons in GaAs/AlGaAs

We observed photoluminescence (PL) and photoluminescence excitation (PLE) spectra due to shake-up processes of recombination of two-dimensional electrons and free excitons in a modulation-doped GaAs quantum well at He temperatures. One of the processes is that when an electron recombines with a hole, another electron is excited from the conduction band in GaAs to that in AlGaAs. The other process is that a hole is excited from an acceptor level or the valence band in GaAs to the valence band in AlGaAs during recombination. The electron process is observed in both PL and PLE spectra while the hole process only in the PL spectra. The excitation-intensity dependence of the peak intensity of hole-excited PL is almost quadratic, indicating three-carrier process in the shake-up process. The band offsets of the conduction and valence bands are estimated to be 220 and 146 meV, respectively.     

Host structure dependence of light yield and proportionality in scintillators in terms of hot and thermalized carrier transport

Several outstanding questions, including why complex halide scintillator host structures allow higher light yield and flatter electron energy response than simple monovalent metal halides, have remained unanswered by current models of luminescence in dense ionization tracks. Our measurements of nonlinear quenching kinetic order, recent literature on hot‐electron transport in scintillators, and calculations presented here of hot‐electron velocity from band structure of SrI₂ and NaI, lead us to expand our previously described diffusion and nonlinear quenching model to include hot‐electron transport. Trends in multivalent versus monovalent metal halides, heavier versus lighter halides, and halides versus oxides versus semiconductors can be predicted based on optical phonon frequency, thermalized band edge mobilities, velocity in the upper conduction bands, and hole self‐trapping. (© 2012 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)     

Numerical study on characteristic of two-dimensional metal/dielectric photonic crystals

An improved plan-wave expansion method is adopted to theoretically study the photonic band diagrams of twodimensional(2D) metal/dielectric photonic crystals.Based on the photonic band structures,the dependence of flat bands and photonic bandgaps on two parameters(dielectric constant and filling factor) are investigated for two types of 2D metal/dielectric(M/D) photonic crystals,hole and cylinder photonic crystals.The simulation results show that band structures are affected greatly by these two parameters.Flat bands and bandgaps can be easily obtained by tuning these parameters and the bandgap width may reach to the maximum at certain parameters.It is worth noting that the hole-type photonic crystals show more bandgaps than the corresponding cylinder ones,and the frequency ranges of bandgaps also depend strongly on these parameters.Besides,the photonic crystals containing metallic medium can obtain more modulation of photonic bands,band gaps,and large effective refractive index,etc.than the dielectric/dielectric ones.According to the numerical results,the needs of optical devices for flat bands and bandgaps can be met by selecting the suitable geometry and material parameters.     

Investigation of electronic property modulation driven by strain in monolayer tellurium

Density functional theory (DFT) calculations have been employed to systematically investigate the strain-modulated electronic properties of monolayer tellurium. The results demonstrate that at zero strain γ-phase monolayer tellurium is found to be more energetically favorable than either the α-phase or β-phase which were fabricated through molecular-beam epitaxy. All studied phases are found to exhibit semiconductor characteristics, of which α- and γ-phases possess indirect band gaps whereas β phase is a direct band gap semiconductor. It is also found that the resulting band gap values approach zero at a large strain regime for all systems and the effective mass of electron and hole can be effectively modified by biaxial strain as well. These findings extend the knowledge on two-dimensional tellurium and provide potential applications in electronic devices.     

Modulating lamb wave band gaps using an elastic metamaterial plate

Modulating band gaps (extending the bandwidths or shifting into a lower frequency range) is a challenging task in phononic crystals. In this paper, elastic metamaterial plates composed of a square array of “hard” stubs or “soft” stubs on both sides of a 2D binary locally resonant plate are proposed, and their band structures are studied. The dispersion relationships and the displacement fields of the eigenmodes are calculated using finite element methods. Numerical results show that the band gaps are shifted to lower frequencies and the bandwidths are enlarged compared to classic elastic metamaterial plates. A conceptual “analogousrigid mode” that includes an “out-of-plane analogous-rigid mode” and an “in-plane analogous-rigid mode” is developed to explain these phenomena. The “out-of-plane analogous-rigid mode” mainly adjusts the band gaps into the lower frequency range, and the “in-plane analogous-rigid mode” mainly enlarges the bandwidth. Furthermore, the band gap effects of composite “hard” stubs and “soft” stubs are investigated. The results show that the location of the band gaps can be modulated into a relatively lower frequency and the bandwidth can be extended by the use of different composite stubs. These elastic wave properties in the proposed structure can be used to optimize band gaps and possibly produce low-frequency filters and waveguides.     

Hybrid phononic crystal plates for lowering and widening acoustic band gaps

We propose hybrid phononic-crystal plates which are composed of periodic stepped pillars and periodic holes to lower and widen acoustic band gaps. The acoustic waves scattered simultaneously by the pillars and holes in a relevant frequency range can generate low and wide acoustic forbidden bands. We introduce an alternative double-sided arrangement of the periodic stepped pillars for an enlarged pillars’ head diameter in the hybrid structure and optimize the hole diameter to further lower and widen the acoustic band gaps. The lowering and widening effects are simultaneously achieved by reducing the frequencies of locally resonant pillar modes and prohibiting suitable frequency bands of propagating plate modes.     

Influence of nanomechanical force on the electronic structure of InAs/GaAs quantum dots

We show nanomechanical force is useful to dynamically control the optical response of self-assembled quantum dots, giving a method to shift electron and heavy hole levels, interval of electron and heavy hole energy levels, and the emission wavelength of quantum dots (QDs). The strain, the electron energy levels, and heavy hole energy levels of InAs/GaAs(001) quantum dots with vertical nanomechanical force are investigated. Both the lattice mismatch and nanomechanical force are considered at the same time. The results show that the hydrostatic and the biaxial strains inside the QDs subjected to nanomechanical force vary with nanomechanical force. That gives the control for tailoring band gaps and optical response. Moreover, due to strain-modified energy, the band edge is also influenced by nanomechanical force. The nanomechanical force is shown to influence the band edge. As is well known, the band offset affects the electronic structure, which shows that the nanomechanical force is proven to be useful to tailor the emission wavelength of QDs. Our research helps to better understand how the nanomechanical force can be used to dynamically control the optics of quantum dots.     

Transient saturation absorption spectroscopy excited near the band gap at high excitation carrier density in GaAs

Transient saturation absorption spectroscopy in GaAs thin films was investigated using femtosecond pump and supercontinuum probe technique at excitation densities higher than 1×10^{19}cm^{-3}. The Coulomb enhancement factor of the electron－hole plasma results in a spectrum hole at the pump wavelength. Two distinct transmission peaks at two sides of the pump wavelength are observed, arising from the bleaching of transitions from the heavy- and light-hole bands to the conduction band. The dynamic process of the transient saturation absorption is fitted using a bi-exponential function. The fast decay process is dominated by the carrier-phonon scattering and the slow process may be attributed to the electron－hole recombination.     

Photonic band structure and effect of ε and μ on the reflectivity of one-dimensional magnetic photonic crystal structure

In this paper, we study the photonic band structure and reflection properties in one-dimensional magnetic photonic crystals (MPCs). Investigation of dispersion characteristics shows that in the case of MPCs, photonic band gaps arise due to the contrast in the wave impedance, not due to the contrast in the refractive index, while contrast in the refractive index of the two layers decides the position and number of the band gaps. We also study the effect of permittivity and permeability on reflection bands, which shows that the structure that has larger values of magnetic permeability (μ) than dielectric permittivity (ε) have wider TM-reflection bands, whereas the structure for which ε is greater than μ has wider TE-reflection bands. But the gap to mid-gap frequency ratio for TM-reflection bands is larger than TE-reflection bands. Thus, magnetic permeability has greater impact on the reflectivity of MPCs than dielectric permittivity. Finally, the analysis of the omni-reflectance in MPCs has also been studied.     

Ultrarelativistic electron-hole pairing in graphene bilayer

We consider the ground state of an electron-hole graphene bilayer composed of two independently-doped graphene layers when a condensate of spatially separated electron-hole pairs is formed. In the weak coupling regime the pairing affects only the conduction band of the electron-doped layer and the valence band of the hole-doped layer, thus the ground state is similar to an ordinary BCS condensate. At strong coupling, an ultrarelativistic character of the electron dynamics reveals itself and the bands which are remote from Fermi surfaces (valence band of electron-doped layer and conduction band of hole-doped layer) are also affected by the pairing. Analysis of the instability of the unpaired state shows that s-wave pairing with band-diagonal condensate structure, described by two gaps, is preferable. The relative phase of the gaps is fixed, however at weak coupling this fixation diminishes allowing gapped and soliton-like excitations. The coupled self-consistent gap equations for these two gaps are solved at zero temperature in the constant-gap approximation and in the approximation of a separable potential. It is shown that, if the characteristic width of the pairing region is of the order of magnitude of the chemical potential, then the value of the gap in the spectrum is not much different from the BCS estimation. However if the pairing region is wider, then the gap value can be much larger and depends exponentially on its energy width.     

Characterization of ultra-thin organic hetero-interfaces — SnPc/PTCDA/Ag(111)

Ultra-thin organic hetero-layers consisting of tin-phthalocyanine (SnPc) and 1,3,4,8-perylen-tetracarboxylicacid dianhydride (PTCDA) adsorbed on a Ag(111) surface are characterized with photoelectron spectroscopy (PES) and near edge X-ray absorption fine structure (NEXAFS) spectroscopy. If SnPc is deposited on the Ag(111) substrate, which is precovered with one monolayer of PTCDA, a well defined interface is formed with a closed SnPc wetting layer as can be derived from angle dependent core level and from valence photoelectron spectra. Moreover, X-ray absorption data show that the molecules are lying flat and that the bonding at the SnPc/PTCDA interface is weak.     

sp3sTight-binding parameters for transport simulations in compound semiconductors

A genetic algorithm approach is used to fit orbital interaction energies of sp3s* tight-binding models for the nine binary compound semiconductors consistent of Ga, Al, In and As, P, Sb at room temperature. The new parameters are optimized to reproduce the bandstructure relevant to carrier transport in the lowest conduction band and the highest three valence bands. The accuracy of the other bands is sacrificed for the better reproduction of the effective masses in the bands of interest. Relevant band edges are reproduced to within a few meV and the effective masses deviate from the experimental values typically by less than 10%.