Modification of the LiFePO (010) Surface Due to Exposure to Atmospheric Gases.

First-principles thermodynamics enables the description of the surface chemistry of inorganic materials as a function of temperature and partial pressures of atmospheric gases, providing a framework to connect atomistic simulations with macroscopic materials properties. Here we re-examine the surface chemistry of LiFePO (LFP), a widely studied material for use as the cathode in Li-ion batteries. Our results reveal that at room temperature and under standard pressures the LFP (010) surface is covered with water.

Presence of Short Intermolecular Contacts Screens for Kinetic Stability in Packing Polymorphs.

Polymorphism is pervasive in molecular solids. While computational predictions of the molecular polymorphic landscape have improved significantly, identifying which polymorphs are preferentially accessed and experimentally stable remains a challenge. We report a framework that correlates short intermolecular contacts with polymorphic stability.

Unusual Electronic Structure of the Donor-Acceptor Cocrystal Formed by Dithieno[3,2-a:2',3'-c]phenazine and 7,7,8,8-Tetracyanoquinodimethane.

Mixed cocrystals derived from electron-rich donor (D) and electron-deficient acceptor (A) molecules showcase electronic, optical, and magnetic properties of interest for a wide range of applications. We explore the structural and electronic properties of a cocrystal synthesized from dithieno[3,2-a:2',3'-c]phenazine (DTPhz) and 7,7,8,8-tetracyanoquinodimethane (TCNQ), which has a mixed-stack packing arrangement of the (π-electronic) face-to-face stacks in a 2:1 D:A stoichiometry. Density functional theory investigations reveal that the primary electronic characteristics of the cocrystal are not determined by electronic interactions along the face-to-face stacks, but rather they are characterized by stronger electronic interactions orthogonal to these stacks that follow the edge-to-edge donor-donor or acceptor-acceptor contacts.

Crossover from band-like to thermally activated charge transport in organic transistors due to strain-induced traps.

The temperature dependence of the charge-carrier mobility provides essential insight into the charge transport mechanisms in organic semiconductors. Such knowledge imparts critical understanding of the electrical properties of these materials, leading to better design of high-performance materials for consumer applications. Here, we present experimental results that suggest that the inhomogeneous strain induced in organic semiconductor layers by the mismatch between the coefficients of thermal expansion (CTE) of the consecutive device layers of field-effect transistors generates trapping states that localize charge carriers.

Electron tomography analysis of 3D interfacial nanostructures appearing in annealed Si rich SiC films.

The optical and electrical properties of Si rich SiC (SRSC) solar cell absorber layers will strongly depend on interfacial layers between the Si and the SiC matrix and in this work, we analyze hitherto undiscovered interfacial layers. The SRSC thin films were deposited using a plasma-enhanced chemical vapor deposition (PECVD) technique and annealed in a nitrogen environment at 1100 °C. The thermal treatment leads to metastable SRSC films spinodally decomposed into a Si-SiC nanocomposite.

Indacenodibenzothiophenes: synthesis, optoelectronic properties and materials applications of molecules with strong antiaromatic character.

Indeno[1,2-]fluorenes (IFs), while containing 4n π-electrons, are best described as two aromatic benzene rings fused to a weakly paratropic -indacene core. In this study, we find that replacement of the outer benzene rings of an IF with benzothiophenes allows the antiaromaticity of the central -indacene to strongly reassert itself. Herein we report a combined synthetic, computational, structural, and materials study of and indacenodibenzothiophenes (IDBTs).

Nanocrystal size distribution analysis from transmission electron microscopy images.

We propose a method, with minimal bias caused by user input, to quickly detect and measure the nanocrystal size distribution from transmission electron microscopy (TEM) images using a combination of Laplacian of Gaussian filters and non-maximum suppression. We demonstrate the proposed method on bright-field TEM images of an a-SiC:H sample containing embedded silicon nanocrystals with varying magnifications and we compare the accuracy and speed with size distributions obtained by manual measurements, a thresholding method and PEBBLES. Finally, we analytically consider the error induced by slicing nanocrystals during TEM sample preparation on the measured nanocrystal size distribution and formulate an equation to correct this effect.