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.     

First-principles study of a new BP2 two-dimensional material

Two-dimensional materials have a wide range of applications in many aspects due to their unique properties. Here we carry out a detailed structural search and design of the BP₂ using the first principles method, and find a new PMM2 sheet. The analysis of the phonon dispersive curves shows that the 2D PMM2 is dynamic stable. The study of molecular dynamics shows that the 2D PMM2 can be stable under high temperature, even at 600 K. Most importantly, when a suitable strain is applied, the structure can exhibit other electronic properties such as direct band gap semiconductor. In addition, the small strain can tune the band gap value of the PMM2 structure to around 1.4 eV, which is very close to the ideal band gap of solar materials. Therefore, the 2D PMM2 may have potential applications in the field of photovoltaic materials.     

Highly scalable discrete-particle simulations with novel coarse-graining: accessing the microscale

ABSTRACT

Simulating energetic materials with complex microstructure is a grand challenge, where until recently, an inherent gap in computational capabilities had existed in modelling grain-scale effects at the microscale. We have enabled a critical capability in modelling the multiscale nature of the energy release and propagation mechanisms in advanced energetic materials by implementing, in the widely used LAMMPS molecular dynamics (MD) package, several novel coarse-graining techniques that also treat chemical reactivity. Our innovative algorithmic developments rooted within the dissipative particle dynamics framework, along with performance optimisations and application of acceleration technologies, have enabled extensions in both the length and time scales far beyond those ever realised by atomistic reactive MD simulations. In this paper, we demonstrate these advances by modelling a shockwave propagating through a microstructured material and comparing performance with the state-of-the-art in atomistic reactive MD techniques. As a result of this work, unparalleled explorations in energetic materials research are now possible.     

Ultrafast Saturable Absorption of Core/Shell Colloidal Quantum Dots

Ultrafast saturable absorption (SA) materials that are capable of blocking the optical absorption under strong excitation have extensive applications in photonic devices. This work presents core/shell colloidal quantum dots (CQDs) which have the quantized energy levels, excellent band gap tunability, and possess significant SA performance. When the band gap is close to the pump pulse energy, the CQDs show significant resonant SA response. At the same excitation conditions, the core/shell CQDs dispersions show better SA response than graphene dispersions, and comparable to the recently reported molybdenum disulfide. The carrier dynamics of the SA of the CQDs is analyzed systematically. The research has also found that the two‐photon absorption of the CQDs show nearly cubic power law of the band gap, while the SA performance keeps almost the same in the nonresonant regime. Further, superior passive Q‐switched laser behavior is observed using the CQDs as a saturable absorber. The results directly reveal the physical processes of this basic problem and broaden the applications of CQDs in photonic devices.     

Soft Dynamics simulation. 1. Normal approach of two deformable particles in a viscous fluid and optimal-approach strategy

Discrete simulation methods are efficient tools to investigate the behaviors of complex fluids such as dry granular materials or dilute suspensions of hard particles. By contrast, materials made of soft and/or concentrated units (emulsions, foams, vesicles, dense suspensions) can exhibit both significant elastic particle deflections (Hertz-like response) and strong viscous forces (squeezed liquid). We point out that the gap between two particles is then not determined solely by the positions of their centers, but rather exhibits its own dynamics. We provide the first ingredients of a new discrete numerical method, named Soft Dynamics, to simulate the combined dynamics of particles and contacts. As an illustration, we present the results for the approach of two particles. We recover the scaling behaviors expected in three limits: the Stokes limit for very large gaps, the Poiseuille-lubricated limit for small gaps and even smaller surface deflections, and the Hertz limit for significant surface deflections. We find that for each gap value, an optimal force achieves the fastest approach velocity. The principle of larger-scale simulations with this new method is provided. They will consitute a promising tool for investigating the collective behaviors of many complex materials.     

零平均折射率带隙中离散模的实验研究

通过实验研究了零平均折射率带隙中离散模的传输特性.零平均折射率带隙存在于左手材料与右手材料交替形成的一维光晶体中.在实验中,左手材料与右手材料分别由左/右手复合传输线和右手复合传输线实现.实验结果表明,左手材料与右手材料的色散特性使离散模并没有按照理论上期待的"单点频"传输,而是彻底地覆盖了零平均折射率带隙.由于左手材料在本质上是色散的,因此该实验结论普遍适用于零平均折射率带隙中的离散模,即离散模的出现会使零平均折射率带隙消失.     

Fusion in prospect

In the first part of this introductory review we outline the developments in photonic band gap materials from the physics of photonic band gap formation to the fabrication and potential applications of photonic crystals. We briefly describe the analogies between electron and photon localization, present a simple model of a band structure calculation and describe some of the techniques used for fabricating photonic crystals. Also some applications in the field of photonics and optical circuitry are briefly presented. In the second part, we discuss the consequences for the interaction between an atom and the light field when the former is embedded in photonic crystals of a specific type, exhibiting a specific form of a gap in the density of states. We first briefly review the standard treatment (Weisskopf?–?Wigner theory) in describing the dynamics of spontaneous emission in free space from first principles, and then proceed by explaining the alterations needed to properly treat the case of a two-level atom embedded in a photonic band gap material.     

Correlation between transient decays in wide gap semiconductors: Photoluminescence vs. photocurrent

Recently, we introduced the Thermalization–Recombination (TR) Model to explain the ubiquitous broad subgap photoluminescence bands in wide bandgap semiconductors [M. Niehus, R. Schwarz, Phys. Status Solidi C 3 (2006) 1637]. The model describes the competition between the thermalization and recombination dynamics of excess carriers trapped in localized states distributed exponentially in energy.In this contribution, we confronted the theoretical and qualitative predictions of the TR Model with experimental results of transient photoluminescence (TPL) of pulsed laser deposited (PLD) polycrystalline gallium nitride (GaN) and polycrystalline zinc oxide (ZnO). The TPL results are compared with transient photocurrent (TPC) measurements in order to highlight the relation between TPL and TPC, as well as similarities in the relaxation dynamics of GaN and ZnO.The general features of the transient decays for both materials can be explained within the framework of the TR model, which is shown to offer significant inside into the relaxation dynamics of wide gap semiconductor materials.     

Band-structure-dependent demagnetization in the Heusler alloy Co₂Mn(1-x)FexSi

We investigate the ultrafast demagnetization for two Heusler alloys (Co?Mn(1-x)FexSi) with a different lineup of the minority band gap and the Fermi level. Even though electronic spin-flip transitions are partially blocked by the band gap in one compound, the respective magnetization dynamics, as measured by the time-resolved Kerr effect, are remarkably similar. Based on a dynamical model that includes momentum and spin-dependent carrier scattering, we show that the magnetization dynamics are dominated by hole spin-flip processes, which are not influenced by the gap.     

A novel two-dimensional SiO sheet with high-stability,strain tunable electronic structure,and excellent mechanical properties

Using the structure search of particle swarm optimization(PSO) algorithm combined with density functional theory(DFT), we conduct a systematic two-dimensional(2D) material research on the SiO and discover a P2 monolayer structure.The phonon spectrum shows that the 2D P2 is dynamic-stable under ambient pressure. Molecular dynamics simulations show that 2D P2 can still exist stably at a high temperature of 1000 K, indicating that 2D P2 has application potential in high-temperature environments. The intrinsic 2D P2 structure has a quasi-direct band gap of 3.2 e V. The 2D P2 structure can be transformed into a direct band gap semiconductor by appropriate strain, and the band gap can be adjusted to the ideal band gap of 1.2 e V–1.6 e V for photovoltaic materials. These unique properties of the 2D P2 structure make it expected to have potential applications in nanomechanics and nanoelectronics.     

Observation of competing order in a high-Tc superconductor using femtosecond optical pulses

We present studies of the photoexcited quasiparticle dynamics in Tl(2)Ba(2)Ca(2)Cu(3)O(y) (Tl-2223) using femtosecond optical techniques. Deep into the superconducting state (below 40 K), a dramatic change occurs in the temporal dynamics associated with photoexcited quasiparticles rejoining the condensate. This is suggestive of entry into a coexistence phase which, as our analysis reveals, opens a gap in the density of states (in addition to the superconducting gap), and furthermore, competes with superconductivity resulting in a depression of the superconducting gap.     

Properties of the angular gap in a one-dimensional photonic band gap structure containing single negative materials

Properties of the angular gap in a one-dimensional photonic band gap structure containing single negative materials are investigated. This gap forms at oblique incidence due to the total internal reflection into air when the Snell's law breaks down. Its lower edge occurs at the frequency where the refractive index of one or both layers of the structure approaches zero. This gap is found to be highly sensitive to the incident angle and the polarization of the incident light, but is not affected by the thickness ratio of the layers. It is also shown that the electric field gets extremely enhanced at the lower edge of this gap for transverse magnetic polarization. This highly enhanced electric field can be utilized for certain applications.     

Absence of mass gap for a class of stochastic contour models

We study a class of Markovian stochastic processes in which the state space is a space of lattice contours and the elementary motions are local deformations. We show, under suitable hypotheses on the jump rates, that the infinitesimal generator has zero mass gap. This result covers (among others) the BFACF dynamics for fixed-endpoint self-avoiding walks and the Sterling-Greensite dynamics for fixed-boundary self-avoiding surfaces. Our models also mimic the Glauber dynamics for the low-temperature Ising model. The proofs are based on two new general principles: the minimum hitting-time argument and the mean (or mean-exponential) hitting-time argument.     

Transmission properties of one-dimensional Photonic crystals containing double-negative and single-negative materials

The transmission properties of one-dimensional photonic crystals containing double-negative and singlenegative materials are studied theoretically.A special kind of photonic band gap is found in this structure.This gap is invariant with scaling and insensitive to thickness fluctuation.But when changing the ratio of the thickness of two media.the width of the gap could be enlarged.The defect modes are analyzed by inducing a linear defect layer in the structure.It is found that the number of defect modes will increase when the thickness of the defect layer becomes larger.     

Hexagonal-boron nitride substrates for electroburnt graphene nanojunctions

We examine the effect of a hexagonal boron nitride (hBN) substrate on electron transport through graphene nanojunctions just before gap formation. Junctions in vacuum and on hBN are formed using classical molecular dynamics to create initial structures, followed by relaxation using density functional theory. We find that the hBN only slightly reduces the current through the junctions at low biases. Furthermore due to quantum interference at the last moments of breaking, the current though a single carbon filament spanning the gap is found to be higher than the current through two filaments spanning the gap in parallel. This feature is present both in the presence of absence of hBN.     

Electron-optical study of the initial phase of subnanosecond pulsed electric breakdown of gas-filled gaps

The glow accompanying the breakdown of gas gaps with a strong overvoltage by voltage pulses with 1-ns and shorter fronts is studied by electron optics methods. The filling of the gap with glow was accompanied by the development of ionization wave processes originating in the bulk of the gas and controlling the first stage of the breakdown. The dynamics of evolution of ionization waves in the electrode gap was analyzed in the 1D approximation. The results of calculations are in qualitative agreement with experiment. This leads to the conclusion that breakdown can be initiated from the bulk of the gas rather than from the surface of the electrodes. At this stage, the electrodes are mainly required for producing the electric field in the gap.     

一维各向异性光子晶体的带隙结构和传输特性

研究了由两种不同的各向异性材料交替排列而构成的一维人工周期结构材料的带隙结构和传输特性.各向异性和复式结构导致了x偏振和y偏振有不同的带隙结构、透射率和态密度等.研究发现，当两种材料的各向异性常量、厚度满足一定条件时，能带结构中会出现缺隙现象.     

Identification of potential photovoltaic absorbers based on first-principles spectroscopic screening of materials

There are numerous inorganic materials that may qualify as good photovoltaic (PV) absorbers, except that the currently available selection principle-focusing on materials with a direct band gap of ～1.3 eV (the Shockley-Queisser criteria)-does not provide compelling design principles even for the initial material screening. Here we offer a calculable selection metric of "spectroscopic limited maximum efficiency (SLME)" that can be used for initial screening based on intrinsic properties alone. It takes into account the band gap, the shape of absorption spectra, and the material-dependent nonradiative recombination losses. This is illustrated here via high-throughput first-principles quasiparticle calculations of SLME for ～260 generalized I(p)III(q)VI(r) chalcopyrite materials. It identifies over 20 high-SLME materials, including the best known as well as previously unrecognized PV absorbers.     

Zero-n gap soliton

Periodic structures consisting of alternating layers of positive-index and negative-index materials have a novel bandgap at the frequency at which the average refractive index is zero. We show that, in the presence of a Kerr nonlinearity, this zero-n gap can switch from low transmission to a perfectly transmitting state, forming a nonlinear resonance or gap soliton in the process. This zero-n gap soliton is omnidirectional, in contrast to the usual Bragg gap soliton of positive-index periodic structures.     

Acceleration of free electrons in a symmetric evanescent wave

The possibility of accelerating free electrons in a vacuum gap between closely spaced dielectric materials is explored. Plane waves impinging symmetrically on the gap from either side at oblique incidence produce an evanescent wave with net electric field along the direction of propagation. Near the critical angle, the evanescent wave propagates at the vacuum speed of light. A theoretical development and numerical simulations show that free electrons in the gap can be accelerated and accumulate energy indefinitely. This approach lies outside the purview of the Lawson-Woodward theorem, which does not apply in the vicinity of a medium. Damage thresholds of materials restrict the light intensity to far below that achievable by current high-power lasers. This limits the particle energy that might be achieved from an accelerator based on this approach.