Three parallel algorithms for classical molecular dynamics are presented. The first assigns each processor a fixed subset of atoms; the second assigns each a fixed subset of inter-atomic forces to compute; the third assigns each a fixed spatial region. The algorithms are suitable for molecular dynamics models which can be difficult to parallelize efficiently—those with short-range forces where the neighbors of each atom change rapidly. They can be implemented on any distributed-memory parallel machine which allows for message-passing of data between independently executing processors. The algorithms are tested on a standard Lennard-Jones benchmark problem for system sizes ranging from 500 to 100,000,000 atoms on several parallel supercomputers--the nCUBE 2, Intel iPSC/860 and Paragon, and Cray T3D. Comparing the results to the fastest reported vectorized Cray Y-MP and C90 algorithm shows that the current generation of parallel machines is competitive with conventional vector supercomputers even for small problems. For large problems, the spatial algorithm achieves parallel efficiencies of 90% and a 1840-node Intel Paragon performs up to 165 faster than a single Cray C9O processor. Trade-offs between the three algorithms and guidelines for adapting them to more complex molecular dynamics simulations are also discussed.

Fast parallel algorithms for short-range molecular dynamics

Gallium oxide (Ga2O3) is emerging as a viable candidate for certain classes of power electronics, solar blind UV photodetectors, solar cells, and sensors with capabilities beyond existing technologies due to its large bandgap. It is usually reported that there are five different polymorphs of Ga2O3, namely, the monoclinic (β-Ga2O3), rhombohedral (α), defective spinel (γ), cubic (δ), or orthorhombic (e) structures. Of these, the β-polymorph is the stable form under normal conditions and has been the most widely studied and utilized. Since melt growth techniques can be used to grow bulk crystals of β-GaO3, the cost of producing larger area, uniform substrates is potentially lower compared to the vapor growth techniques used to manufacture bulk crystals of GaN and SiC. The performance of technologically important high voltage rectifiers and enhancement-mode Metal-Oxide Field Effect Transistors benefit from the larger critical electric field of β-Ga2O3 relative to either SiC or GaN. However, the absence of clear demonstrations of p-type doping in Ga2O3, which may be a fundamental issue resulting from the band structure, makes it very difficult to simultaneously achieve low turn-on voltages and ultra-high breakdown. The purpose of this review is to summarize recent advances in the growth, processing, and device performance of the most widely studied polymorph, β-Ga2O3. The role of defects and impurities on the transport and optical properties of bulk, epitaxial, and nanostructures material, the difficulty in p-type doping, and the development of processing techniques like etching, contact formation, dielectrics for gate formation, and passivation are discussed. Areas where continued development is needed to fully exploit the properties of Ga2O3 are identified.

A review of Ga2O3 materials, processing, and devices

The efficiencies of perovskite solar cells have gone from single digits to a certified 22.1% in a few years' time. At this stage of their development, the key issues concern how to achieve further improvements in efficiency and long-term stability. We review recent developments in the quest to improve the current state of the art. Because photocurrents are near the theoretical maximum, our focus is on efforts to increase open-circuit voltage by means of improving charge-selective contacts and charge carrier lifetimes in perovskites via processes such as ion tailoring. The challenges associated with long-term perovskite solar cell device stability include the role of testing protocols, ionic movement affecting performance metrics over extended periods of time, and determination of the best ways to counteract degradation mechanisms.

http://science.sciencemag.org/content/sci/358/6364/739.full.pdf

Promises and challenges of perovskite solar cells

The prospects for light-emitting diodes and lasers based on perovskite materials are reviewed. The field of solution-processed semiconductors has made great strides; however, it has yet to enable electrically driven lasers. To achieve this goal, improved materials are required that combine efficient (>50% quantum yield) radiative recombination under high injection, large and balanced charge-carrier mobilities in excess of 10 cm2 V−1 s−1, free-carrier densities greater than 1017 cm−3 and gain coefficients exceeding 104 cm−1. Solid-state perovskites are — in addition to galvanizing the field of solar electricity — showing great promise in photonic sources, and may be the answer to realizing solution-cast laser diodes. Here, we discuss the properties of perovskites that benefit light emission, review recent progress in perovskite electroluminescent diodes and optically pumped lasers, and examine the remaining challenges in achieving continuous-wave and electrically driven lasing.

/pdf/perovskite-photonic-sources-stp0nug912.pdf

Perovskite photonic sources

Solution-processed hybrid organic–inorganic perovskites (HOIPs) exhibit long electronic carrier diffusion lengths, high optical absorption coefficients and impressive photovoltaic device performance. Recent results allow us to compare and contrast HOIP charge-transport characteristics to those of III–V semiconductors — benchmarks of photovoltaic (and light-emitting and laser diode) performance. In this Review, we summarize what is known and unknown about charge transport in HOIPs, with particular emphasis on their advantages as photovoltaic materials. Experimental and theoretical findings are integrated into one narrative, in which we highlight the fundamental questions that need to be addressed regarding the charge-transport properties of these materials and suggest future research directions. The charge transport properties of hybrid organic—inorganic perovskites, which can explain their excellent photovoltaic performance, are reviewed through an integrated summary of experimental and theoretical findings. The potential origins of these properties are discussed and future research directions are indicated.

Hybrid organic—inorganic perovskites: low-cost semiconductors with intriguing charge-transport properties

The Shockley-Queisser limit for solar cell efficiency can be overcome if hot carriers can be harvested before they thermalize. Recently, carrier cooling time up to 100 picoseconds was observed in hybrid perovskites, but it is unclear whether these long-lived hot carriers can migrate long distance for efficient collection. We report direct visualization of hot-carrier migration in methylammonium lead iodide (CH3NH3PbI3) thin films by ultrafast transient absorption microscopy, demonstrating three distinct transport regimes. Quasiballistic transport was observed to correlate with excess kinetic energy, resulting in up to 230 nanometers transport distance that could overcome grain boundaries. The nonequilibrium transport persisted over tens of picoseconds and ~600 nanometers before reaching the diffusive transport limit. These results suggest potential applications of hot-carrier devices based on hybrid perovskites.

http://science.sciencemag.org/content/sci/356/6333/59.full.pdf

Long-range hot-carrier transport in hybrid perovskites visualized by ultrafast microscopy.

The thermal conductivities of β-Ga2O3 single crystals along four different crystal directions were measured in the temperature range of 80–495 K using the time domain thermoreflectance method. A large anisotropy was found. At room temperature, the [010] direction has the highest thermal conductivity of 27.0 ± 2.0 W/mK, while that along the [100] direction has the lowest value of 10.9 ± 1.0 W/mK. At high temperatures, the thermal conductivity follows a ∼1/T relationship characteristic of Umklapp phonon scattering, indicating phonon-dominated heat transport in the β-Ga2O3 crystal. The measured experimental thermal conductivity is supported by first-principles calculations, which suggest that the anisotropy in thermal conductivity is due to the differences of the speed of sound along different crystal directions.

Anisotropic thermal conductivity in single crystal β-gallium oxide

By systematically comparing experimental and theoretical transport properties, we identify the polar optical phonon scattering as the dominant mechanism limiting electron mobility in β–Ga2O3 to <200 cm2/V s at 300 K for donor doping densities lower than ∼1018 cm–3. Despite similar electron effective mass of β–Ga2O3 to GaN, the electron mobility is ∼10× lower because of a massive Frohlich interaction, due to the low phonon energies stemming from the crystal structure and strong bond ionicity. Based on the theoretical and experimental analysis, we provide an empirical expression for electron mobility in β–Ga2O3 that should help calibrate its potential in high performance device design and applications.

Intrinsic electron mobility limits in β-Ga2O3

Determining the mechanism of charge carrier transport in solar cells is important for their development towards higher efficiencies. Here, the authors elucidate the spatial and temporal diffusion of charge carriers in hybrid perovskite thin films through ultrafast transient absorption microscopy.

/pdf/spatial-and-temporal-imaging-of-long-range-charge-transport-wixyz76z5h.pdf

Spatial and temporal imaging of long-range charge transport in perovskite thin films by ultrafast microscopy

By systematically comparing experimental and theoretical transport properties, we identify the polar optical phonon scattering as the dominant mechanism limiting electron mobility in beta-Ga2O3 to lower than 200 cm2/Vs at 300 K for donor doping densities lower than 1018 cm-3. In spite of similar electron effective mass of beta-Ga2O3 to GaN, the electron mobility is 10x lower because of a massive Frohlich interaction, due to the low phonon energies stemming from the crystal structure and strong bond ionicity. Based on the theoretical and experimental analysis, we provide an empirical expression for electron mobility in beta-Ga2O3 that should help calibrate its potential in high performance device design and applications.

Zhi Guo

Papers

Long-range hot-carrier transport in hybrid perovskites visualized by ultrafast microscopy.

Anisotropic thermal conductivity in single crystal β-gallium oxide

Intrinsic electron mobility limits in β-Ga2O3

Spatial and temporal imaging of long-range charge transport in perovskite thin films by ultrafast microscopy

Intrinsic Electron Mobility Limits in beta-Ga2O3