0000000000222314
AUTHOR
Thomas Gruhn
Theoretical Study on the Diffusion Mechanism of Cd in the Cu-Poor Phase of CuInSe2 Solar Cell Material
We have employed first-principles static and molecular dynamics (MD) calculations with semilocal and screened-exchange hybrid density functionals to study the diffusion of Cd in bulk CuIn5Se8, a copper-poor ordered vacancy compound of CuInSe2. The diffusion mechanism and the underlying kinetics/energetics were investigated by combining ab initio metadynamics simulations and nudged elastic band (NEB) calculations. We found that the migration of Cd occurs via a kick-out of Cu atoms, assisted by the pristine vacancies that are constitutive of this compound, and follows a double-hump energy profile. The rate-limiting step has a barrier of about 1 eV at 0 K but reduces to 0.3 eV at 850 K, pointi…
Comparativeab initiostudy of half-Heusler compounds for optoelectronic applications
For the advancement of optoelectronic applications, such as thin-film solar cells or laser diodes, there is a strong demand for new semiconductor materials with tailored structural and electronic properties. The eight-electron half-Heusler compounds include many promising materials with a big variety of lattice constants and band gaps. So far only a small number of them have been investigated. With the help of ab initio calculations, we have studied all possible configurations of ternary 1:1:1 compounds in the half-Heusler structure. We have investigated 648 half-Heusler materials, including compounds of the types I-I-VI, I-II-V, I-III-IV, II-II-IV, and II-III-III. For all compounds, we hav…
Spatial inhomogeneities and defect structures in CIGS and CIS materials: An ab-initio based Monte Carlo study
The chalcopyrite semiconductors CuIn 1−x Ga x Se 2 (CIGS) and CuInSe 2 (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.…
Theoretical study of new acceptor and donor molecules based on polycyclic aromatic hydrocarbons
Functionalized polcyclic aromatic hydrocarbons (PAHs) are an interesting class of molecules in which the electronic state of the graphene-like hydrocarbon part is tuned by the functional group. Searching for new types of donor and acceptor molecules, a set of new PAHs has recently been investigated experimentally using ultraviolet photoelectron spectroscopy (UPS). In this work, the electronic structure of the PAHs is studied numerically with the help of B3LYP hybrid density functionals. Using the DELTA-SCF method, electron binding energies have been determined which affirm, specify and complement the UPS data. Symmetry properties of molecular orbitals are analyzed for a categorization and a…
A theoretical investigation on the Cd doping of Cu-depleted CuInSe<inf>2</inf> materials
Because of their outstanding characteristics and affordable price, polycrystalline thin film solar cells based on CuIn 1−x Ga x Se 2 (CIGS) absorber layer have emerged to be one of the most promising materials for photovoltaic applications [1–2]. To further enhance the efficiency of these solar cells much effort is spent on the in-depth investigation of the production methods. However, the effect of structural defects and dopants upon the macroscopic properties and morphology of epitaxially grown CIGS films is not yet fully understood [3]. More importantly, it is well established that the best cells can be prepared by growing the CIGS absorber layer under Cu-poor conditions [4]. Thus, it is…
Preparation and properties of radio-frequency-sputtered half-Heusler films for use in solar cells
Abstract The class of half-Heusler compounds opens possibilities to find alternatives for II–VI or III–V compound semiconductors. We aim to find suitable substitutes for the cadmium sulphide buffer layer in chalcopyrite-based thin film solar cells, where the buffer layer is located between the p-type chalcopyrite absorber and an n-type transparent window layer. We report here the preparation of radio-frequency-sputtered lithium copper sulphide “LiCuS” and lithium zinc phosphide “LiZnP” films. The optical analysis of these films revealed band gaps between 1.8 and 2.5 eV, respectively. Chemical properties of the film surface and both interfaces between the film and a Cu ( In , Ga ) Se 2 layer…
Indium-Gallium Segregation inCuInxGa1−xSe2: AnAb Initio–Based Monte Carlo Study
Thin-film solar cells with ${\mathrm{CuIn}}_{x}{\mathrm{Ga}}_{1\ensuremath{-}x}{\mathrm{Se}}_{2}$ (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.
Quaternary Heusler compounds Co(2-x)Rh(x)MnZ (Z = Ga, Sn, Sb): crystal structure, electronic structure, and magnetic properties.
Within the huge family of Heusler compounds only a few quaternary derivatives are known that crystallize in the F43m space group. In this work, the yet unreported compounds CoRhMnZ (Z = Ga, Sn, Sb) and the alloy Co(0.5)Rh(1.5)MnSb were investigated in detail by experimental techniques and theoretical methods. The ab initio calculations predict the CoRhMnZ compounds to be half-metallic ferromagnets or to be close to the half-metallic ferromagnetic state. Calculations of the elastic constants show that the cubic structure is stable in compounds containing Mn. Both calculations and experiment reveal that Mn cannot be exchanged by Fe (CoRhFeGa). The low temperature magnetization of the compound…
I-II-V half-Heusler compounds for optoelectronics:Ab initiocalculations
Half-Heusler compounds $XYZ$ crystallize in the space group $F\overline{4}3m$ and can be viewed as a zinc-blende-like ${(YZ)}^{\ensuremath{-}}$ lattice partially filled with He-like ${X}^{+}$ interstitials. In this work, we investigated I-II-V (eight-electrons) half-Heusler compounds by first-principles calculations in order to find suitable semiconductors for optoelectronics such as Cd-free buffer layer materials for chalcopyrite-based thin-film solar-cell devices. We report a systematic examination of band gaps and lattice parameters, depending on the electronegativities and the ion radii of the involved elements. Half-Heusler buffer materials should have a band gap of more than 2 eV to a…