APL Materials 

About: APL Materials is an academic journal published by American Institute of Physics. The journal publishes majorly in the area(s): Thin film & Chemistry. It has an ISSN identifier of 2166-532X. It is also open access. Over the lifetime, 2072 publications have been published receiving 55423 citations.

Commentary: The Materials Project: A materials genome approach to accelerating materials innovation

Abstract: Accelerating the discovery of advanced materials is essential for human welfare and sustainable, clean energy. In this paper, we introduce the Materials Project (www.materialsproject.org), a core program of the Materials Genome Initiative that uses high-throughput computing to uncover the properties of all known inorganic materials. This open dataset can be accessed through multiple channels for both interactive exploration and data mining. The Materials Project also seeks to create open-source platforms for developing robust, sophisticated materials analyses. Future efforts will enable users to perform ‘‘rapid-prototyping’’ of new materials in silico, and provide researchers with new avenues for cost-effective, data-driven materials design. © 2013 Author(s). All article content, except where otherwise noted, is licensed under a Creative Commons Attribution 3.0 Unported License.

Characterization of Lorenz number with Seebeck coefficient measurement

Abstract: In analyzing zT improvements due to lattice thermal conductivity (κ_L ) reduction, electrical conductivity (σ) and total thermal conductivity (κ_(Total)) are often used to estimate the electronic component of the thermal conductivity (κ_E) and in turn κ_L from κ_L = ∼ κ_(Total) − LσT. The Wiedemann-Franz law, κ_E = LσT, where L is Lorenz number, is widely used to estimate κ_E from σ measurements. It is a common practice to treat L as a universal factor with 2.44 × 10^(−8) WΩK^(−2) (degenerate limit). However, significant deviations from the degenerate limit (approximately 40% or more for Kane bands) are known to occur for non-degenerate semiconductors where L converges to 1.5 × 10^(−8) WΩK^(−2) for acoustic phonon scattering. The decrease in L is correlated with an increase in thermopower (absolute value of Seebeck coefficient (S)). Thus, a first order correction to the degenerate limit of L can be based on the measured thermopower, |S|, independent of temperature or doping. We propose the equation: L=1.5+exp[−_(|S|)_(116)] (where L is in 10^(−8) WΩK^(−2) and S in μV/K) as a satisfactory approximation for L. This equation is accurate within 5% for single parabolic band/acoustic phonon scattering assumption and within 20% for PbSe, PbS, PbTe, Si_(0.8) Ge _(0.2) where more complexity is introduced, such as non-parabolic Kane bands, multiple bands, and/or alternate scattering mechanisms. The use of this equation for L rather than a constant value (when detailed band structure and scattering mechanism is not known) will significantly improve the estimation of lattice thermal conductivity.

Perspective: Materials informatics and big data: Realization of the “fourth paradigm” of science in materials science

Abstract: Our ability to collect “big data” has greatly surpassed our capability to analyze it, underscoring the emergence of the fourth paradigm of science, which is data-driven discovery. The need for data informatics is also emphasized by the Materials Genome Initiative (MGI), further boosting the emerging field of materials informatics. In this article, we look at how data-driven techniques are playing a big role in deciphering processing-structure-property-performance relationships in materials, with illustrative examples of both forward models (property prediction) and inverse models (materials discovery). Such analytics can significantly reduce time-to-insight and accelerate cost-effective materials discovery, which is the goal of MGI.

Structural and electronic properties of hybrid perovskites for high-efficiency thin-film photovoltaics from first-principles

Abstract: The performance of perovskite solar cells recently exceeded 15% solar-to-electricity conversion efficiency for small-area devices. The fundamental properties of the active absorber layers, hybrid organic-inorganic perovskites formed from mixing metal and organic halides [e.g., (NH4)PbI3 and (CH3NH3)PbI3], are largely unknown. The materials are semiconductors with direct band gaps at the boundary of the first Brillouin zone. The calculated dielectric constants and band gaps show an orientation dependence, with a low barrier for rotation of the organic cations. Due to the electric dipole of the methylammonium cation, a photoferroic effect may be accessible, which could enhance carrier collection.

Molecular ferroelectric contributions to anomalous hysteresis in hybrid perovskite solar cells

Abstract: We report a model describing the molecular orientation disorder in CH3NH3PbI3, solving a classical Hamiltonian parametrised with electronic structure calculations, with the nature of the motions informed by ab initio molecular dynamics. We investigate the temperature and static electric field dependence of the equilibrium ferroelectric (molecular) domain structure and resulting polarisability. A rich domain structure of twinned molecular dipoles is observed, strongly varying as a function of temperature and applied electric field. We propose that the internal electrical fields associated with microscopic polarisation domains contribute to hysteretic anomalies in the current-voltage response of hybrid organic-inorganic perovskite solar cells due to variations in electron-hole recombination in the bulk.