Publications by authors named "Manjusha Chugh"

4 Publications

  • Page 1 of 1

investigation of Cu(In,Ga)Se-based solar cells.

Phys Chem Chem Phys 2020 Dec;22(46):26682-26701

Dynamics of Condensed Matter and Center for Sustainable Systems Design, Chair of Theoretical Chemistry, University of Paderborn, Warburger Str. 100, 33098 Paderborn, Germany.

Photovoltaics is one of the most promising and fastest-growing renewable energy technologies. Although the price-performance ratio of solar cells has improved significantly over recent years, further systematic investigations are needed to achieve higher performance and lower cost for future solar cells. In conjunction with experiments, computer simulations are powerful tools to investigate the thermodynamics and kinetics of solar cells. Over the last few years, we have developed and employed advanced computational techniques to gain a better understanding of solar cells based on copper indium gallium selenide (Cu(In,Ga)Se2). Furthermore, we have utilized state-of-the-art data-driven science and machine learning for the development of photovoltaic materials. In this Perspective, we review our results along with a survey of the field.
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http://dx.doi.org/10.1039/d0cp04712kDOI Listing
December 2020

Vibrational dynamics in lead halide hybrid perovskites investigated by Raman spectroscopy.

Phys Chem Chem Phys 2020 Mar;22(10):5604-5614

Institute of Solid State Physics, Technische Universitat Berlin, Hardenbergstr. 36, 10623 Berlin, Germany.

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support our results with the study of FAPbBr3 which expands the identification of vibrational modes to the previously unpublished low frequency region (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).
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http://dx.doi.org/10.1039/c9cp06568gDOI Listing
March 2020

Diffusion of Alkali Metals in Polycrystalline CuInSe and Their Role in the Passivation of Grain Boundaries.

ACS Appl Mater Interfaces 2019 Apr 9;11(16):14821-14829. Epub 2019 Apr 9.

Dynamics of Condensed Matter and Center for Sustainable Systems Design, Chair of Theoretical Chemistry , University of Paderborn , Warburger Str. 100 , D-33098 Paderborn , Germany.

The behavior of alkali atom point defects in polycrystalline CuInSe 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.
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http://dx.doi.org/10.1021/acsami.9b02158DOI Listing
April 2019

Adsorbate interactions on the GaN(0001) surface and their effect on diffusion barriers and growth morphology.

Phys Chem Chem Phys 2017 Jan;19(3):2111-2123

Department of Chemistry, Indian Institute of Technology Kanpur, Kanpur, India.

Studying the adsorbate interactions on a surface helps in understanding the growing surface morphologies and calculating the effective surface diffusion barriers. We study the interaction between Ga-Ga, N-N and Ga-N adatom pairs on the polar GaN(0001) surface using ab initio calculations based on density functional theory. The interaction energy between two adatoms on the surface does not seem to follow definite trends with increasing distance between the adatoms. The presence of a number of possible reconstructions on clean GaN(0001) and periodic effects due to the finite size complicate the analysis of the interactions. Various components of the total interaction energy are separated. We find that there is a large substrate lattice distortion caused due to Ga and N adatoms. The resulting elastic interaction is a major component of the interactions between the adatoms on the GaN(0001) surface. The dipolar interaction is much smaller in magnitude. We also evaluate the component of the interaction energy due to the substrate-mediated electronic interactions. The barriers for surface hopping of adatoms are significantly modified in the presence of other adatoms. We identify several possible surface hopping processes for Ga and N adatoms and calculate their barriers. In particular, we find that the N adatom has a lower barrier to move to an adjoining site on the other side of a neighboring Ga adatom. Kinetic Monte Carlo simulations are performed to see the effect of adatom interactions on the growing surface morphologies of GaN(0001). At the submonolayer growth stage, the fast diffusion of N adatoms located near Ga adatoms leads to more regular island features. In this way, we illustrate the role of adatom interactions in the initial surface nucleation and the morphologies of the growing GaN(0001) film.
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http://dx.doi.org/10.1039/c6cp07254bDOI Listing
January 2017