The present review gives an overview of the various reports on properties of line and planar defects in Cu(In,Ga)(S,Se)2 thin films for high‐efficiency solar cells. We report results from various analysis techniques applied to characterize these defects at different length scales, which allow for drawing a consistent picture on structural and electronic defect properties. A key finding is atomic reconstruction detected at line and planar defects, which may be one mechanism to reduce excess charge densities and to relax deep‐defect states from midgap to shallow energy levels. On the other hand, nonradiative Shockley–Read–Hall recombination is still enhanced with respect to defect‐free grain interiors, which is correlated with substantial reduction of luminescence intensities. Comparison of the microscopic electrical properties of planar defects in Cu(In,Ga)(S,Se)2 thin films with two‐dimensional device simulations suggest that these defects are one origin of the reduced open‐circuit voltage of the photovoltaic devices. (© 2016 WILEY‐VCH Verlag GmbH &Co. KGaA, Weinheim)

physical properties pave the way for a greater range of functionality in materials and devices. [3] The adhesion characteristics between 2D materials are not only of fundamental interest for understanding the bonding and properties of heterostructures, but also for the development of fabrication pathways involving transfer by vdW pickup, as well as growth mechanisms of 2D crystals. [4] The adhesive properties of 2D materials have been studied using a variety of approaches at micro-and nanoscopic scales, addressing adhesion to metal and oxide substrates, and increasingly between 2D materials. [5][6][7] In particular, nanomechanical atomic force microscopy (AFM) techniques have been employed for the direct measurement of the interactions between graphene and the tip material. [8,9] Advances in the coating of AFM tips with graphitic materials have not only led to improved wear resistance and electrical characterization, [10][11][12][13][14] but also the possibility for probing interlayer interactions between 2D materials. Li et al. conducted a qualitative comparison of the adhesion between a ≈10 nm graphite-wrapped AFM tip and flakes of MoS 2 and h-BN. [15] Using tip-attached 2D crystals, Rokni and Lu recentlyThe interlayer coupling between 2D materials is immensely important for both the fundamental understanding of these systems, and for the development of transfer techniques for the fabrication of van der Waals (vdW) heterostructures. A number of uncertainties remain with respect to their adhesion characteristics due to the elusive nature of measured adhesion interactions. Moreover, it is theoretically predicted that the intrinsic ripples in 2D materials give rise to a temperature dependence in adhesion, although the vdW interactions themselves are principally independent of temperature. Here, direct measurements of the adhesion between reduced graphene oxide -coated by solution deposition on atomic force microscopy tips -and graphene, h-BN, and MoS 2 supported on SiO 2 substrates and as freestanding membranes are presented. The in situ nanomechanical characterization reveals a prominent reduction in the adhesion energies with increasing temperature which is ascribed to the thermally induced ripples in the 2D materials.The ORCID identification number(s) for the author(s) of this article can be found under https://doi.org/10.1002/admi.202100838.

Creation of a partially filled intermediate band in a photovoltaic absorber material is an appealing concept for increasing the quantum efficiency of solar cells. Recently, we showed that formation of a partially filled intermediate band through doping a host semiconductor with a transition metal dopant is hindered by the strongly correlated nature of d-electrons and the antecedent Jahn–Teller distortion, as we have previously reported. In present work, we take a step forward and study the delocalization of a filled (valence-like) intermediate band throughout the lattice: a case study of Ti- and Nb-doped In2S3. By means of hybrid density functional calculations, we present extensive analysis on structural properties and interactions leading to electronic characteristics of Ti- and Nb-doped In2S3. We find that Nb creates an occupied doublet, which can become delocalized onto the crystal at high but feasible concentrations (around 2.5 at% and above). As a consequence, doping In2S3 with adequately high concentrations of Nb allows the subgap intermediate band to conduction band absorption, which leads to higher photocurrent densities compared to pure In2S3. Ti on the other hand forms an occupied singlet intermediate band, which remains strongly localized even at high concentration of 5 at%.

We present an atomistically informed parametrization of a phase-field model for describing the anisotropic mobility of liquid–solid interfaces in silicon. The model is derived from a consistent set of atomistic data and thus allows to directly link molecular dynamics and phase field simulations. Expressions for the free energy density, the interfacial energy and the temperature and orientation dependent interface mobility are systematically fitted to data from molecular dynamics simulations based on the Stillinger–Weber interatomic potential. The temperature-dependent interface velocity follows a Vogel–Fulcher type behavior and allows to properly account for the dynamics in the undercooled melt.

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