Johannes Windeln

Indium-Gallium Segregation in CuInxGa1-xSe2: An Ab Initio-Based Monte Carlo Study

Thin-film solar cells with CuIn(x)Ga(1-x)Se2 (CIGS) absorber are still far below their efficiency limit, although lab cells already reach 20.1%. One important aspect is the homogeneity of the alloy. Large-scale simulations combining Monte Carlo and density functional calculations show that two phases coexist in thermal equilibrium below room temperature. Only at higher temperatures, CIGS becomes more and more a homogeneous alloy. A larger degree of inhomogeneity for Ga-rich CIGS persists over a wide temperature range, which contributes to the observed low efficiency of Ga-rich CIGS solar cells.

Applied surface analysis in magnetic storage technology

Abstract This paper gives a synopsis of today’s challenges and requirements for a surface analysis and materials science laboratory with a special focus on magnetic recording technology. The critical magnetic recording components, i.e. the protective carbon overcoat (COC), the disk layer structure, the read/write head including the giant-magnetoresistive (GMR) sensor, are described and options for their characterization with specific surface and structure analysis techniques are given. For COC investigations, applications of Raman spectroscopy to the structural analysis and determination of thickness, hydrogen and nitrogen content are discussed. Hardness measurements by atomic force microscopy (AFM) scratching techniques are presented. Surface adsorption phenomena on disk substrates or finished disks are characterized by contact angle analysis or so-called piezo-electric mass adsorption systems (PEMAS), also known as quartz crystal microbalance (QCM). A quickly growing field of applications is listed for various X-ray analysis techniques, such as disk magnetic layer texture analysis for X-ray diffraction, compositional characterization via X-ray fluorescence, compositional analysis with high lateral resolution via electron microprobe analysis. X-ray reflectometry (XRR) has become a standard method for the absolute measurement of individual layer thicknesses contained in multi-layer stacks and thus, is the successor of ellipsometry for this application. Due to the ongoing reduction of critical feature sizes, the analytical challenges in terms of lateral resolution, sensitivity limits and dedicated nano-preparation have been consistently growing and can only be met by state-of-the-art Auger electron spectrometers (AES), transmission electron microscopy (TEM) analysis, time-of-flight–secondary ion mass spectroscopy (ToF–SIMS) characterization, focused ion beam (FIB) sectioning and TEM lamella preparation via FIB. The depth profiling of GMR sensor full stacks was significantly improved by the ToF–SIMS Cs method.

Spatial inhomogeneities and defect structures in CIGS and CIS materials: An ab-initio based Monte Carlo study

The chalcopyrite semiconductors CuIn1−xGaxSe2 (CIGS) and CuInSe2 (CIS) are excellent materials for high efficiency and low cost thin-film solar cells. This is due to the effective absorption of the solar spectrum and the inherent resilience to defects and composition fluctuations. Although the CIGS and CIS material in solar cells is highly inhomogeneous and exhibits a lot of different defects, the cell efficiencies are exceptionally high. If single crystalline absorbers are used, efficiencies are lower. Therefore, studying spatial inhomogeneities and defect structures is of great importance for understanding what supports and what diminishes the efficiency and robustness of the cells. This article describes Monte Carlo (MC) simulations based on ab initio density functional theory (DFT) that are used to investigate spatial inhomogeneities, disorder phenomena and stoichiometries in CIGS and CIS materials. For CIGS systems the temperature-dependent spatial In-Ga distribution has been studied. The simulations show that two phases coexist in thermal equilibrium below room temperature. Only at higher temperatures, CIGS becomes more and more a homogeneous alloy. A larger degree of inhomogeneity for Ga-rich CIGS persists over a wide temperature range, which contributes to the comparably low efficiency of Ga-rich CIGS solar cells. For the CIS material, Cu-poor defect structures have been investigated. The simulations show that CuIn5Se8 undergoes a discontinuous order-disorder phase transition. Grand-canonical MC simulations provide a map in which various stoichiometries occur, depending on the chemical potentials of Cu and In. In the CIS film production process based on chemical vapor deposition, the chemical potentials can be adjusted by varying the partial vapor pressures.