@article{21240,
abstract = {{Rechargeable aqueous Zn-ion energy storage devices are promising candidates for next-generation energy storage technologies. However, the lack of highly reversible Zn2+-storage anode materials with low potential windows remains a primary concern. Here, we report a two-dimensional polyarylimide covalent organic framework (PI-COF) anode with high-kinetics Zn2+-storage capability. The well-organized pore channels of PI-COF allow the high accessibility of the build-in redox-active carbonyl groups and efficient ion diffusion with a low energy barrier. The constructed PI-COF anode exhibits a specific capacity (332 C g–1 or 92 mAh g–1 at 0.7 A g–1), a high rate capability (79.8% at 7 A g–1), and a long cycle life (85% over 4000 cycles). In situ Raman investigation and first-principle calculations clarify the two-step Zn2+-storage mechanism, in which imide carbonyl groups reversibly form negatively charged enolates. Dendrite-free full Zn-ion devices are fabricated by coupling PI-COF anodes with MnO2 cathodes, delivering excellent energy densities (23.9 ∼ 66.5 Wh kg–1) and supercapacitor-level power densities (133 ∼ 4782 W kg–1). This study demonstrates the feasibility of covalent organic framework as Zn2+-storage anodes and shows a promising prospect for constructing reliable aqueous energy storage devices.}},
author = {{Yu, Minghao and Chandrasekhar, Naisa and Kormath Madam Raghupathy, Ramya and Ly, Khoa Hoang and Zhang, Haozhe and Dmitrieva, Evgenia and Liang, Chaolun and Lu, Xihong and Kühne, Thomas and Mirhosseini, S. Hossein and Weidinger, Inez M. and Feng, Xinliang}},
issn = {{0002-7863}},
journal = {{Journal of the American Chemical Society}},
number = {{46}},
pages = {{19570--19578}},
publisher = {{American Chemical Society}},
title = {{{A High-Rate Two-Dimensional Polyarylimide Covalent Organic Framework Anode for Aqueous Zn-Ion Energy Storage Devices}}},
doi = {{10.1021/jacs.0c07992}},
volume = {{142}},
year = {{2020}},
}
@article{17374,
abstract = {{Lead halide perovskite semiconductors providing record efficiencies of solar cells have usually mixed compositions doped in A- and X-sites to enhance the phase stability. The cubic form of formamidinium (FA) lead iodide reveals excellent opto-electronic properties but transforms at room temperature (RT) into a hexagonal structure which does not effectively absorb visible light. This metastable form and the mechanism of its stabilization by Cs+ and Br− incorporation are poorly characterized and insufficiently understood. We report here the vibrational properties of cubic FAPbI3 investigated by DFT calculations on phonon frequencies and intensities, and micro-Raman spectroscopy. The effects of Cs+ and Br− partial substitution are discussed. We support our results with the study of FAPbBr3 which expands the identification of vibrational modes to the previously unpublished low frequency region (<500 cm−1). Our results show that the incorporation of Cs+ and Br− leads to the coupling of the displacement of the A-site components and weakens the bonds between FA+ and the PbX6 octahedra. We suggest that the enhancement of α-FAPbI3 stability can be a product of the release of tensile stresses in the Pb–X bond, which is reflected in a red-shift of the low frequency region of the Raman spectrum (<200 cm−1).}},
author = {{Ibaceta-Jaña, Josefa and Muydinov, Ruslan and Rosado, Pamela and Mirhosseini, Hossein and Chugh, Manjusha and Nazarenko, Olga and Dirin, Dmitry N. and Heinrich, Dirk and Wagner, Markus R. and Kühne, Thomas and Szyszka, Bernd and Kovalenko, Maksym V. and Hoffmann, Axel}},
journal = {{Phys. Chem. Chem. Phys.}},
pages = {{5604--5614}},
publisher = {{The Royal Society of Chemistry}},
title = {{{Vibrational dynamics in lead halide hybrid perovskites investigated by Raman spectroscopy}}},
doi = {{10.1039/C9CP06568G}},
volume = {{22}},
year = {{2020}},
}
@article{17376,
abstract = {{The record conversion efficiency of thin-film solar cells based on Cu(In,Ga)Se2 (CIGS) absorbers has exceeded 23%. Such a high performance is currently only attainable by the incorporation of heavy alkali metals like Cs into the absorber through an alkali fluoride post-deposition treatment (PDT). As the effect of the incorporated heavy alkali metals is under discussion, we investigated the local composition and microstructure of high efficiency CIGS solar cells via various high-resolution techniques in a combinatory approach. An accumulation of Cs is clearly detected at the p-n junction along with variations in the local CIGS composition, showing the formation of a beneficial secondary phase with a laterally inhomogeneous distribution. Additionally, Cs accumulations were detected at grain boundaries with a random misorientation of the adjacent grains where a reduced Cu concentration and increased In and Se concentrations are detected. No accumulation was found at Σ3 twin boundaries as well as the grain interior. These experimental findings are in excellent agreement with complementary ab-initio calculations, demonstrating that the grain boundaries are passivated by the presence of Cs. Further, it is unlikely that Cs with its large ionic radius is incorporated into the CIGS grains where it would cause detrimental defects.}},
author = {{Schöppe, Philipp and Schönherr, Sven and Chugh, Manjusha and Mirhosseini, Hossein and Jackson, Philip and Wuerz, Roland and Ritzer, Maurizio and Johannes, Andreas and Martínez-Criado, Gema and Wisniewski, Wolfgang and Schwarz, Torsten and T. Plass, Christian and Hafermann, Martin and Kühne, Thomas and S. Schnohr, Claudia and Ronning, Carsten}},
issn = {{2211-2855}},
journal = {{Nano Energy}},
pages = {{104622}},
title = {{{Revealing the origin of the beneficial effect of cesium in highly efficient Cu(In,Ga)Se2 solar cells}}},
doi = {{https://doi.org/10.1016/j.nanoen.2020.104622}},
volume = {{71}},
year = {{2020}},
}
@article{34302,
abstract = {{Energy flow in the hydrogen bonding network of water is traced by resonant terahertz excitation and off-resonant optical probing.}},
author = {{Elgabarty, Hossam and Kampfrath, Tobias and Bonthuis, Douwe Jan and Balos, Vasileios and Kaliannan, Naveen Kumar and Loche, Philip and Netz, Roland R. and Wolf, Martin and Kühne, Thomas and Sajadi, Mohsen}},
issn = {{2375-2548}},
journal = {{Science Advances}},
keywords = {{Multidisciplinary}},
number = {{17}},
publisher = {{American Association for the Advancement of Science (AAAS)}},
title = {{{Energy transfer within the hydrogen bonding network of water following resonant terahertz excitation}}},
doi = {{10.1126/sciadv.aay7074}},
volume = {{6}},
year = {{2020}},
}
@article{34301,
abstract = {{
Ab initio molecular dynamics simulations of ambient liquid water and energy decomposition analysis have recently shown that water molecules exhibit significant asymmetry between the strengths of the two donor and/or the two acceptor interactions.
}},
author = {{Elgabarty, Hossam and Kühne, Thomas}},
issn = {{1463-9076}},
journal = {{Physical Chemistry Chemical Physics}},
keywords = {{Physical and Theoretical Chemistry, General Physics and Astronomy}},
number = {{19}},
pages = {{10397--10411}},
publisher = {{Royal Society of Chemistry (RSC)}},
title = {{{Tumbling with a limp: local asymmetry in water's hydrogen bond network and its consequences}}},
doi = {{10.1039/c9cp06960g}},
volume = {{22}},
year = {{2020}},
}
@article{33646,
author = {{Majumdar, I. and Sahoo, S.K. and Parvan, V. and Mirhosseini, Hossein and Chacko, B. and Wang, Y. and Greiner, D. and Kühne, Thomas and Schlatmann, R. and Lauermann, I.}},
issn = {{0169-4332}},
journal = {{Applied Surface Science}},
keywords = {{Surfaces, Coatings and Films, Condensed Matter Physics, Surfaces and Interfaces, General Physics and Astronomy, General Chemistry}},
publisher = {{Elsevier BV}},
title = {{{Effects of KF and RbF treatments on Cu(In,Ga)Se2-based solar cells: A combined photoelectron spectroscopy and DFT study}}},
doi = {{10.1016/j.apsusc.2020.148085}},
volume = {{538}},
year = {{2020}},
}
@article{33647,
author = {{Kossmann, Janina and Piankova, Diana and Tarakina, Nadezda V. and Heske, Julian Joachim and Kühne, Thomas and Schmidt, Johannes and Antonietti, Markus and López-Salas, Nieves}},
issn = {{0008-6223}},
journal = {{Carbon}},
keywords = {{General Chemistry, General Materials Science}},
pages = {{497--505}},
publisher = {{Elsevier BV}},
title = {{{Guanine condensates as covalent materials and the concept of cryptopores}}},
doi = {{10.1016/j.carbon.2020.10.047}},
volume = {{172}},
year = {{2020}},
}
@article{41024,
author = {{Gujt, Jure and Zimmer, Peter and Zysk, Frederik and Süß, Vicky and Felser, Claudia and Bauer, Matthias and Kühne, Thomas}},
issn = {{2329-7778}},
journal = {{Structural Dynamics}},
keywords = {{Spectroscopy, Condensed Matter Physics, Instrumentation, Radiation}},
number = {{3}},
publisher = {{AIP Publishing}},
title = {{{Water structure near the surface of Weyl semimetals as catalysts in photocatalytic proton reduction}}},
doi = {{10.1063/4.0000008}},
volume = {{7}},
year = {{2020}},
}
@article{16277,
abstract = {{CP2K is an open source electronic structure and molecular dynamics software package to perform atomistic simulations of solid-state, liquid, molecular, and biological systems. It is especially aimed at massively parallel and linear-scaling electronic structure methods and state-of-theart ab initio molecular dynamics simulations. Excellent performance for electronic structure calculations is achieved using novel algorithms implemented for modern high-performance computing systems. This review revisits the main capabilities of CP2K to perform efficient and accurate electronic structure simulations. The emphasis is put on density functional theory and multiple post–Hartree–Fock methods using the Gaussian and plane wave approach and its augmented all-electron extension.}},
author = {{Kühne, Thomas and Iannuzzi, Marcella and Ben, Mauro Del and Rybkin, Vladimir V. and Seewald, Patrick and Stein, Frederick and Laino, Teodoro and Khaliullin, Rustam Z. and Schütt, Ole and Schiffmann, Florian and Golze, Dorothea and Wilhelm, Jan and Chulkov, Sergey and Mohammad Hossein Bani-Hashemian, Mohammad Hossein Bani-Hashemian and Weber, Valéry and Borstnik, Urban and Taillefumier, Mathieu and Jakobovits, Alice Shoshana and Lazzaro, Alfio and Pabst, Hans and Müller, Tiziano and Schade, Robert and Guidon, Manuel and Andermatt, Samuel and Holmberg, Nico and Schenter, Gregory K. and Hehn, Anna and Bussy, Augustin and Belleflamme, Fabian and Tabacchi, Gloria and Glöß, Andreas and Lass, Michael and Bethune, Iain and Mundy, Christopher J. and Plessl, Christian and Watkins, Matt and VandeVondele, Joost and Krack, Matthias and Hutter, Jürg}},
journal = {{The Journal of Chemical Physics}},
number = {{19}},
title = {{{CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations}}},
doi = {{10.1063/5.0007045}},
volume = {{152}},
year = {{2020}},
}
@inproceedings{16898,
abstract = {{Electronic structure calculations based on density-functional theory (DFT)
represent a significant part of today's HPC workloads and pose high demands on
high-performance computing resources. To perform these quantum-mechanical DFT
calculations on complex large-scale systems, so-called linear scaling methods
instead of conventional cubic scaling methods are required. In this work, we
take up the idea of the submatrix method and apply it to the DFT computations
in the software package CP2K. For that purpose, we transform the underlying
numeric operations on distributed, large, sparse matrices into computations on
local, much smaller and nearly dense matrices. This allows us to exploit the
full floating-point performance of modern CPUs and to make use of dedicated
accelerator hardware, where performance has been limited by memory bandwidth
before. We demonstrate both functionality and performance of our implementation
and show how it can be accelerated with GPUs and FPGAs.}},
author = {{Lass, Michael and Schade, Robert and Kühne, Thomas and Plessl, Christian}},
booktitle = {{Proc. International Conference for High Performance Computing, Networking, Storage and Analysis (SC)}},
location = {{Atlanta, GA, US}},
pages = {{1127--1140}},
publisher = {{IEEE Computer Society}},
title = {{{A Submatrix-Based Method for Approximate Matrix Function Evaluation in the Quantum Chemistry Code CP2K}}},
doi = {{10.1109/SC41405.2020.00084}},
year = {{2020}},
}
@article{12878,
abstract = {{In scientific computing, the acceleration of atomistic computer simulations by means of custom hardware is finding ever-growing application. A major limitation, however, is that the high efficiency in terms of performance and low power consumption entails the massive usage of low precision computing units. Here, based on the approximate computing paradigm, we present an algorithmic method to compensate for numerical inaccuracies due to low accuracy arithmetic operations rigorously, yet still obtaining exact expectation values using a properly modified Langevin-type equation.}},
author = {{Rengaraj, Varadarajan and Lass, Michael and Plessl, Christian and Kühne, Thomas}},
journal = {{Computation}},
number = {{2}},
publisher = {{MDPI}},
title = {{{Accurate Sampling with Noisy Forces from Approximate Computing}}},
doi = {{10.3390/computation8020039}},
volume = {{8}},
year = {{2020}},
}
@article{13225,
abstract = {{Abstract The effect of extending the O−H bond length(s) in water on the hydrogen-bonding strength has been investigated using static ab initio molecular orbital calculations. The “polar flattening” effect that causes a slight σ-hole to form on hydrogen atoms is strengthened when the bond is stretched, so that the σ-hole becomes more positive and hydrogen bonding stronger. In opposition to this electronic effect, path-integral ab initio molecular-dynamics simulations show that the nuclear quantum effect weakens the hydrogen bond in the water dimer. Thus, static electronic effects strengthen the hydrogen bond in H2O relative to D2O, whereas nuclear quantum effects weaken it. These quantum fluctuations are stronger for the water dimer than in bulk water.}},
author = {{Clark, Timothy and Heske, Julian Joachim and Kühne, Thomas}},
journal = {{ChemPhysChem}},
keywords = {{ab initio calculations, bond theory, hydrogen bonds, isotope effects, solvent effects}},
pages = {{1--6}},
title = {{{Opposing Electronic and Nuclear Quantum Effects on Hydrogen Bonds in H2O and D2O}}},
doi = {{10.1002/cphc.201900839}},
volume = {{20}},
year = {{2019}},
}
@article{13236,
abstract = {{Thermal treatment of hexaazatriphenylene-hexacarbonitrile (HAT-CN) in the temperature range from 500 °C to 700 °C leads to precise control over the degree of condensation{,} and thus atomic construction and porosity of the resulting C2N-type materials. Depending on the condensation temperature of HAT-CN{,} nitrogen contents of more than 30 at% can be reached. In general{,} these carbons show adsorption properties which are comparable to those known for zeolites but their pore size can be adjusted over a wider range. At condensation temperatures of 525 °C and below{,} the uptake of nitrogen gas remains negligible due to size exclusion{,} but the internal pores are large and polarizing enough that CO2 can still adsorb on part of the internal surface. This leads to surprisingly high CO2 adsorption capacities and isosteric heat of adsorption of up to 52 kJ mol−1. Theoretical calculations show that this high binding enthalpy arises from collective stabilization effects from the nitrogen atoms in the C2N layers surrounding the carbon atom in the CO2 molecule and from the electron acceptor properties of the carbon atoms from C2N which are in close proximity to the oxygen atoms in CO2. A true CO2 molecular sieving effect is achieved for the first time in such a metal-free organic material with zeolite-like properties{,} showing an IAST CO2/N2 selectivity of up to 121 at 298 K and a N2/CO2 ratio of 90/10 without notable changes in the CO2 adsorption properities over 80 cycles.}},
author = {{Walczak, Ralf and Savateev, Aleksandr and Heske, Julian Joachim and Tarakina, Nadezda V. and Sahoo, Sudhir and Epping, Jan D. and Kühne, Thomas and Kurpil, Bogdan and Antonietti, Markus and Oschatz, Martin}},
journal = {{Sustainable Energy Fuels}},
pages = {{--}},
publisher = {{The Royal Society of Chemistry}},
title = {{{Controlling the strength of interaction between carbon dioxide and nitrogen-rich carbon materials by molecular design}}},
doi = {{10.1039/C9SE00486F}},
year = {{2019}},
}
@article{15723,
abstract = {{RbInSe2 is attracting growing interest as a secondary semiconductor compound in Cu(In,Ga)Se2-based solar cells by virtue of the recent investigations on absorber post-deposition treatments with alkali metal salts that have resulted in significant efficiency improvements. However, the detection of the RbInSe2 phase on the surface of chalcopyrite absorbers is very challenging due to its nanometric thickness and the limited information available about its fundamental properties. In this context, this work expounds a detailed analysis of the vibrational properties of RbInSe2 that combines first-principle calculations with multiwavelength Raman scattering spectroscopy and provides a methodology for the detection and identification of very thin layers of this material employing solely optical measurements. As a result, here, we present the classification of the different vibrational modes together with the fingerprint Raman spectra of RbInSe2 thin films measured under five different excitations (close to and far from resonance). The employment of a 442 nm excitation wavelength is found to be the most adequate strategy for the detection and characterization of the RbInSe2 phase in view of its resonance with the band gap of the material and its low penetration depth. Additionally, the purity of the deposited thin films as well as the possible influence of the subjacent layers on the Raman spectra of the compound are also investigated by analyzing the presence of secondary phases and by measuring RbInSe2 thin films deposited onto Mo-coated soda-lime glass, respectively. These results set the basis for the future evaluation of the suitability of Raman spectroscopy as a fast and nondestructive characterization technique for the reliable identification and characterization of the nanometric layers of RbInSe2 in Cu(In,Ga)Se2-based solar cells.}},
author = {{Guc, Maxim and Kodalle, Tim and Kormath Madam Raghupathy, Ramya and Mirhosseini, Hossein and Kühne, Thomas and Becerril-Romero, Ignacio and Pérez-Rodríguez, Alejandro and Kaufmann, Christian A. and Izquierdo-Roca, Victor}},
issn = {{1932-7447}},
journal = {{The Journal of Physical Chemistry C}},
pages = {{1285--1291}},
title = {{{Vibrational Properties of RbInSe2: Raman Scattering Spectroscopy and First-Principle Calculations}}},
doi = {{10.1021/acs.jpcc.9b08781}},
year = {{2019}},
}
@article{15726,
abstract = {{The behavior of alkali atom point defects in polycrystalline CuInSe2 is studied. In this work, three grain boundary models, one coherent twin boundary and two twin boundaries with dislocation cores, are considered. Total energy calculations show that all alkali metals tend to segregate at the grain boundaries. In addition, the segregation of alkali atoms is more pronounced at the grain boundaries with the dislocation cores. The diffusion of alkali metals along and near grain boundaries is studied as well. The results show that the diffusion of alkali atoms in the grain boundary models is faster than within the bulk. In addition, the ion exchange between Na and Rb atoms at the grain boundaries leads to the Rb enrichment at the grain boundaries and the increase of the Na concentration in the bulk. While the effects of Na and Rb point defects on the electronic structure of the grain boundary with the anion-core dislocation are similar, Rb atoms passivate the grain boundary with the cation-core dislocation more effectively than Na. This can explain the further improvement of the solar cell performance after the RbF-postdeposition treatment.}},
author = {{Chugh, Manjusha and Kühne, Thomas and Mirhosseini, S. Hossein}},
issn = {{1944-8244}},
journal = {{ACS Applied Materials & Interfaces}},
pages = {{14821--14829}},
title = {{{Diffusion of Alkali Metals in Polycrystalline CuInSe2 and Their Role in the Passivation of Grain Boundaries}}},
doi = {{10.1021/acsami.9b02158}},
year = {{2019}},
}
@article{15725,
abstract = {{Adaptive kinetic Monte Carlo simulation (aKMC) is employed to study the dynamics and the diffusion of point defects in the CuInSe2 lattice. The aKMC results show that lighter alkali atoms can diffuse into the CuInSe2 grains, whereas the diffusion of heavier alkali atoms is limited to the Cu-poor region of the absorber. The key difference between the diffusion of lighter and heavier alkali elements is the energy barrier of the ion exchange between alkali interstitial atoms and Cu. For lighter alkali atoms like Na, the interstitial diffusion and the ion-exchange mechanism have comparable energy barriers. Therefore, Na interstitial atoms can diffuse into the grains and replace Cu atoms in the CuInSe2 lattice. In contrast to Na, the ion-exchange mechanism occurs spontaneously for heavier alkali atoms like Rb and the further diffusion of these atoms depends on the availability of Cu vacancies. The outdiffusion of alkali substitutional atoms from the grains results in the formation of Cu vacancies which in turn increases the hole concentration in the absorber. In this respect, Na is more efficient than Rb due to the higher concentration of Na substitutional defects in the CuInSe2 grains.}},
author = {{Kormath Madam Raghupathy, Ramya and Kühne, Thomas and Henkelman, Graeme and Mirhosseini, Hossein}},
issn = {{2513-0390}},
journal = {{Advanced Theory and Simulations}},
title = {{{Alkali Atoms Diffusion Mechanism in CuInSe 2 Explained by Kinetic Monte Carlo Simulations}}},
doi = {{10.1002/adts.201900036}},
year = {{2019}},
}
@article{34303,
author = {{Elgabarty, Hossam and Kaliannan, Naveen Kaliannan and Kühne, Thomas}},
issn = {{2045-2322}},
journal = {{Scientific Reports}},
keywords = {{Multidisciplinary}},
number = {{1}},
publisher = {{Springer Science and Business Media LLC}},
title = {{{Enhancement of the local asymmetry in the hydrogen bond network of liquid water by an ultrafast electric field pulse}}},
doi = {{10.1038/s41598-019-46449-5}},
volume = {{9}},
year = {{2019}},
}
@article{21,
abstract = {{We address the general mathematical problem of computing the inverse p-th
root of a given matrix in an efficient way. A new method to construct iteration
functions that allow calculating arbitrary p-th roots and their inverses of
symmetric positive definite matrices is presented. We show that the order of
convergence is at least quadratic and that adaptively adjusting a parameter q
always leads to an even faster convergence. In this way, a better performance
than with previously known iteration schemes is achieved. The efficiency of the
iterative functions is demonstrated for various matrices with different
densities, condition numbers and spectral radii.}},
author = {{Richters, Dorothee and Lass, Michael and Walther, Andrea and Plessl, Christian and Kühne, Thomas}},
journal = {{Communications in Computational Physics}},
number = {{2}},
pages = {{564--585}},
publisher = {{Global Science Press}},
title = {{{A General Algorithm to Calculate the Inverse Principal p-th Root of Symmetric Positive Definite Matrices}}},
doi = {{10.4208/cicp.OA-2018-0053}},
volume = {{25}},
year = {{2019}},
}
@article{20,
abstract = {{Approximate computing has shown to provide new ways to improve performance
and power consumption of error-resilient applications. While many of these
applications can be found in image processing, data classification or machine
learning, we demonstrate its suitability to a problem from scientific
computing. Utilizing the self-correcting behavior of iterative algorithms, we
show that approximate computing can be applied to the calculation of inverse
matrix p-th roots which are required in many applications in scientific
computing. Results show great opportunities to reduce the computational effort
and bandwidth required for the execution of the discussed algorithm, especially
when targeting special accelerator hardware.}},
author = {{Lass, Michael and Kühne, Thomas and Plessl, Christian}},
issn = {{1943-0671}},
journal = {{Embedded Systems Letters}},
number = {{2}},
pages = {{ 33--36}},
publisher = {{IEEE}},
title = {{{Using Approximate Computing for the Calculation of Inverse Matrix p-th Roots}}},
doi = {{10.1109/LES.2017.2760923}},
volume = {{10}},
year = {{2018}},
}
@article{13209,
abstract = {{We performed ab initio calculations to study oxygen and hydrogen point defects in the CuInSe2 (CISe) solar-cell material. We found that H interstitial defects (when one H atom is surrounded by four Se atoms) and HCu (when a H atom is replacing a Cu atom) are the most stable defects. Whereas these H substitutional defects remain neutral, H interstitial defects act as donor defects and are detrimental to the cell performance. The incorporation of H2 into the CISe lattice, on the other hand, is harmless to the p-type conductivity. Oxygen atoms tend to either substitute Se atoms in the CISe lattice or form interstitial defects, though the formation of substitutional defects is more favorable. All oxygen point defects have high formation energies, which results in a low concentration of these defects in CISe. However, the presence of oxygen in the system leads to the formation of secondary phases such as In2O3 and InCuO2. In addition to the point defects, we studied the adsorption of H2O molecules on a defect-free surface and a surface with a (2VCu + InCu) defect using the ab initio thermodynamics technique. Our results indicate that the dissociative water adsorption on the CISe surface is energetically unfavorable. Furthermore, in order to obtain a water-free surface, the surface with defects has to be calcined at a higher temperature compared to the defect-free surface.}},
author = {{Sahoo, Sudhir and Kormath Madam Raghupathy, Ramya and Kühne, Thomas and Mirhosseini, Hossein}},
journal = {{J. Phys. Chem. C}},
number = {{37}},
pages = {{21202--21209}},
title = {{{Theoretical Investigation of Interaction of CuInSe2 Absorber Material with Oxygen, Hydrogen, and Water}}},
doi = {{10.1021/acs.jpcc.8b06709}},
volume = {{122}},
year = {{2018}},
}