ENEA CRESCO: CMAST Lab


EoCoE WP3 "Materials for energy"

EoCoE WP3 publications

  1. Ab-initio analysis of structural, electronic, and optical properties of a-Si:H. P.Czaja, U.Aeberhard, M.Celino, S.Giusepponi, M.Gusso. arXiv.org 2017
  2. Towards a multi-scale approach to the simulation of silicon hetero-junction solar cells. U.Aeberhard, P.Czaja, M.Ermes, B.E.Pieters, G.Chistiakova, K.Bittkau, A.Richter, K.Ding, S.Giusepponi, M.Celino. J. Green Engineering 5 (2016) pp. 11-32.
  3. The non-equilibrium Green's function picture of inelastic processes in nanostructure photovoltaics. U.Aeberhard. J of Computational Electronics 15, 1219-1232 (2016).
  4. Impact of built-in fields and contact configuration on the characteristics of ultra-thin GaAs solar cells. U.Aeberhard. Appl. Phys. Lett. 109, 033906 (2016).
  5. Ab initio description of optoelectronic properties at defective interfaces in solar cells. P.Czaja, M.Celino, S.Giusepponi, M.Gusso, U.Aeberhard. Springer Lecture Notes in Computer Science 10164, 111 (2017). DOI: 10.1007/978-3-319-53862-4_10
  6. Combining the GW Formalism with the Polarizable Continuum Model: a State-Specific Non-Equilibrium Approach. I.Duchemin, D.Jacquemin, X.Blase. J Chem Phys 144, 164106, (2016). DOI: 10.1063/1.4946778
  7. Challenges in large scale quantum mechanical calculations. L.E.Ratcliff, S.Mohr, G.Huhs, T.Deutsch, M.Masella, L.Genovese. WIREs Comput Mol Sci 2017. DOI: 10.1002/wcms.1290
  8. Sparse cyclic excitations explain the low ionic conductivity of stoichiometric Li7La3Zr2O12. M.Burbano, D.Carlier, F.Boucher, B.J.Morgan, M.Salanne. Physical Review Letters 116, 135901 (2016). DOI: 10.1103/PhysRevLett.116.135901
  9. Capacitance of nanoporous carbon-based supercapacitors is a trade-off between the concentration and the separability fo the ions. R.Burt, K.Breitsprecher, B.Daffos, P-L.Taberna, P.Simon, G.Birkett, X.S.Zhao, C.Holm, M.Salanne. The Journal of Chemical Chemistry Letters 7, 4015 (2016). DOI: 10.1021/acs.jpclett.6b01787
  10. Confinement effects on an electron transfer reaction in nanoporous carbon electrodes. Z.Li, G.Jeanmairet, T.Mendez-Morales, M.Burbano, M.Haefele, M.Salanne. J. Phys. Chem. Lett. 8, 1925 (2017). DOI: 10.1021/acs.jpclett.7b00458
  11. Estimating thermodynamic expectations and free energies in expanded ensemble calculations: systematic variance reduction through conditioning. M.Athenes, P.Terrier. J. of Chemical Physics 146, 194101 (2017). DOI: 10.1063/1.4766458
  12. Good Vibrations: Locking of Octahedral Tilting in Mixed-Cation Iodide Perovskites for Solar Cells. Ghosh, Dibyajyoti; Walsh Atkins, Philip; Islam, M. Saiful; Walker, Alison; Eames, Christopher. ACS Energy Letters, 2017
  13. Azetidinium lead iodide for perovskite solar cells. A Johnson, S Pering, W Deng, J R Troughton, P Kubiak, D Ghosh, R Niemann, F Brivio, F Jeffrey, A B Walker, M S Islam, T Watson, P Raithby, S Lewis, P J Cameron. J Mater Chem A (2017).
  14. Systematic derivation of a surface polarization model for planar perovskite solar cells. S E J O'Kane, G Richardson, A Pockett, R G Niemann, J M Cave, N Sakai, G E Eperon, H J Snaith, J M Foster, P J Cameron, A B Walker. J Mater Chem C 5 452 (2017).
  15. Photocarrier extraction in GaAsSb/GaAsN type-II QW superlattice solar cells. U. Aeberhard, A. Gonzalo and J. M. Ulloa. Applied Physics Letters 112, 213904 (2018).
  16. Photovoltaics at the mesoscale: insights from quantum-kinetic simulation (invited review). U. Aeberhard. Journal of Physics D - Applied Physics 51, 323002 (2018).
  17. Computational characterization of a-Si:H/c-Si interfaces. P. Czaja, S. Giusepponi, M. Gusso, M. Celino. U. Aeberhard. Submitted to J. Comput. Electron. (2018).
  18. Ab initio study on localization and finite size effects in the structural, electronic, and optical properties of hydrogenated amorphous silicon. P. Czaja, M. Celino, S. Giusepponi, M. Gusso, U. Aeberhard. Submitted to Computational Materials Science (2018).
  19. Ion-ion correlations across and between electrified graphene layers. T. Mendez-Morales, M. Burbano, M. Haefele, B. Rotenberg, M. Salanne. J. Chem. Phys. 148, 193812 (2018). DOI: 10.1063/1.5012761
  20. Computer simulation studies of nanoporous carbon-based electrochemical capacitors. Z. Li, T. Mendez-Morales, M. Salanne. Curr. Opin. Electrochem. in press (2018). DOI: 10.1016/j.coelec.2018.04.007
  21. The microscopic origins of charge transport in triphenylene systems. I R Thompson, M K Coe, A B Walker, M Ricci, O M Roscioni, C Zannoni. Phys Rev Materials 2 064601 (2018).
  22. Phase Behavior and Polymorphism of Formamidinium Lead Iodide. OJ Weber, D Ghosh, S Gaines, P F Henry, A B Walker, M S Islam, M T Weller. Chemistry of Materials 30 3768 (2018).
  23. Lead-Free Perovskite Semiconductors Based on Germanium-Tin Solid Solutions: Structural and Optoelectronic Properties. S Nagane, D Ghosh, R L Z Hoye, B Zhao, S Ahmad, A B Walker, M S Islam, S Ogale, A Sadhanala. J Phys Chem C 122 5940 (2018).
EoCoE WP3 related publications
  1. Simulation of ultra-thin solar cells beyond the limits of the semi-classical bulk picture. U.Aeberhard, IEEE J. Photovolt. 6, 654 (2016).
  2. Reproducibility in density functional theory calculations of solids. K.Lejaeghere, T.Deutsch et al. Science 351, 1415 (2016). DOI: 10.1126/science.aad3000
  3. Can slow-moving ions explain hysteresis in the current-voltage curves o perovskite solar cells? G.Richardson, S.E.J.O'Kane, R.G.Niemann, T.A.Peltola, J.M.Foster, P.J.Cameron, A.B.Walker. Energy & Environmental Science 9 1476 (2016). DOI: 10.1039/c5ee02740c
  4. Measurement and modelling of dark current decay transients in perovskite solar cells. S.E.J.O'Kane, G.Richardson, A.Pockett, R.G.Niemann, J.M.Cave, N.Sakai, G.E.Eperon, H.J.Snaith, J.M.Foster, P.J.Cameron, A.B.Walker. Journal of Materials Chemistry C 5 452 (2017). DOI: 10.1039/c6tc04964h
  5. Unconventional thin film photovoltaics. Royal Society of Chemistry Energy and Environment Series (2016). Editors E.Da Como, F.De Angelis, H.Snaith, A.B.Walker. Including Chapter on: Drift diffusion modelling of charge transport in photovoltaic devices. G.Richardson. A.B.Walker. DOI:10.1039/9781782624066-00297
  6. Quantum Espresso performance on ENEA and JSC HPC infrastructures. S.Giusepponi, M.Gusso, M.Celino, U.Aeberhard, P.Czaja. Published in the book "High Performance Computing on CRESCO infrastructure: research activities and results 2015", pag. 93 (December 2016).
  7. Ab-initio study of silicon based materials for photovoltaic applications. S.Giusepponi, M.Gusso, M.Celino, U.Aeberhard, P.Czaja. Published in the book "High Performance Computing on CRESCO infrastructure: research activities and results 2015", pag. 88 (December 2016).
EoCoE WP3 Meetings
  1. Renewable Energy meets High Performance Computing. Final Conference of the Energy-Oriented Centre of Excellence EoCoE. Nicosia, Cyprus. 17-18 September 2018.
  2. Materials aided design of innovative materials Thematic Session. Nanoinnovation 2018 Conference. Rome. 11-14 September 2018.
  3. Theoretical searches for innovative materials for energy harvesting and storage symposium, European Materials Research Society Conference, EMRS 2018, Strasbourg, June 18 to 22, 2018.
  4. Joint EERA AMPEA - EoCoE Workshop, Brussels, Belgio, 7 June 2018. Link to the videos.
  5. Theoretical searches for innovative materials for energy harvesting and storage. M.Celino, J.Carrete Montana, N.Mingo. E-MRS 2018 SPRING Meeting, Symposium B, Strasbourg. June 2018
  6. Materials by design for energy applications. G.Madsen, G.Dennler, P.Pochet. E-MRS 2016 SPRING Meeting, Symposium U, Strasbourg. June 2016.
EoCoE WP3 presentations
  1. Centre of Excellence EoCoE: the Materials4Energy pillar. M.Celino. EERA Conference, Birmingham, UK, November 2016.
  2. CIEMAT capabilities related to EoCoE. R.Mayo Garcia. EoCoE Meeting, Poznan, July 2016.
  3. Atomic-scale modeling of a-Si. M.Celino. COST MultiscaleSolar Meeting, Athens, 11.4.2016.
  4. High performance computing to design new materials for energy applications: the c-Si/a-Si:H interface for PV technology. S.Giusepponi. Nanoscience and nanotechnology 2016. INFN-LNF, Frascati, ENEA. 26.9.2016.
  5. High performance computing to design new materials for energy applications: the c-Si/a-Si:H interface for PV technology. M.Celino. Nanoday & BGU-ENEA workshop. Ben Gurion University of the Negev, Israel. 27.11.2016.
  6. Towards a multi-scale approach to the simulation of silicon heterojunction solar cells. U. Aeberhard. MultiscaleSolar workshop, Valencia, Spain, 4.11.2015.
  7. Ab initio description of optoelectronic properties at defective interfaces in solar cells. P. Czaja, JHPCS16 workshop, Aachen, 5.10.2016.
  8. Computational challenges in the NEGF simulation of mesoscopic solar cell components. U.Aeberhard. Euro-TMCS II. Cork, Ireland. 09.12.2016.
  9. Optoelectronic properties of a?Si:H and a?Si:H/c?Si interfaces from first principles. P.Czaja. Euro-TMCS II. Cork, Ireland. 09.12.2016.
  10. Optoelectronic properties of a?Si:H and a?Si:H/c?Si interfaces from first principles. P.Czaja. DPG Spring Meeting. Dresden, Germany. 20.3.2017.
  11. Multiscale simulation of nanostructure-based solar cell devices. U.Aeberhard. SLQM opening workshop, FZ Jü 4.4.2017.
  12. BigDFT: Flexible DFT Approach to large systems using adaptive and localized basis functions. T.Deutsch. 17th SIAM Conference on Parallel Processing for Scientific Computing. Paris. 14.4.2016.
  13. The flexibility of Daubechies wavelets for electronic structure calculations. L.Genovese. Workshop on Computation of Quantum Systems in Cold-matter Physics and Chemistry. Ontario, Canada. 26.2.2016.
  14. The flexibility of Daubechies wavelets for electronic structure calculations. L.Genovese. SIAM Conference on Mathematical Aspects of Materials Science. Philadelphia. 8.5.2016.
  15. BigDFT: Flexible DFT Approach to large lystems using adaptive and localized basis functions. T.Deutsch. Platform for Advanced Scientific Computing Conference, PASC16. Lausanne. 08.6.2016.
  16. Linear scaling method with Daubechies Wavelets for Electronic Structure Calculation. T.Deutsch. 9th international Workshop on Parallel Matrix Algorithms and Applications. Bordeaux. 06.6.2016.
  17. The flexibility of Daubechies wavelets for electronic structure calculation. T.Deutsch. MMM16 8th International Conference on Multiscale Materials Modeling. Dijon. 2016.
  18. BigDFT: flexible DFT approach to large systems using adaptive and localized basis functions. T.Deutsch. PASC16. Lausanne. 2016.
  19. Modeling ionic liquids and molten salts at electrochemical interfaces. M.Salanne. EUCHEM Conference on Molten Salts and Ionic Liquids, Vienna (Austria), July 2016.
  20. Efficient storage mechanisms for building better supercapacitors. M.Salanne. Dechema Jahrestreffen Frankfurt I, Francfort (Germany), March 2017.
  21. Ionic liquids for supercapacitor applications. M.Salanne. Solvay workshop on ionic liquids: from fundamentals to applications. Brussels (Begium), February 2017.
  22. Computer simulations of energy storage materials. M.Salanne. UPMC/IISc/JNCASR workshop on advances in chemistry and physics of materials. Bangalore (India), November 2016.
  23. Confinement effects on the diffusion of ions in supercapacitor electrodes. M.Salanne. CECAM workshop: Chemical energy at the nanoscale, Zaragoza (Spain), April 2016.
  24. S.Islam. Royal Institution Christmas lectures for BBC TV on the theme of 'Energy', December 2016. These lectures can be downloaded from http://richannel.org/christmas-lectures/2016/supercharged-fuelling-the-future
  25. Workshop on Charge Trapping Defects in Semiconductors and Insulators 20-21.3.17 at York. Invited talk. A.B.Walker.
  26. U. Aeberhard, "Photovoltaic reciprocity and quasi-Fermi level splitting in nanostructure solar cells",invited talk", SPIE Photonics West, San Francisco, Jan 2017.
  27. U. Aeberhard, "Mesoscopic and multi-scale simulation of nanostructure-based solar cell devices", invited talk, Instituto de EnergíSolar, UPM, Madrid, Jun 2017.
  28. U. Aeberhard, "Multiscale simulation of nanostructure-based solar cell devices", invited talk, SimLab Quantum Materials, Opening Workshop, FZ Juelich, Apr 2017.
  29. M. Salanne, invited talk, International symposium on porous materials for energy and environment (PM4EE2017), Qingdao (China), Modeling ionic liquids and materials for energy storage (December 2017).
  30. M. Salanne, invited talk,Workshop on interfaces of ionic liquids, Bad Honnef (Germany), Modeling ionic liquids at electrochemical interfaces (December 2017).
  31. U. Aeberhard, "Computational investigation of QWSL solar cells" contributed talk, Spring Meeting of the German Physical Society, Berlin, Mar 2018.
  32. M. Celino, "EoCoE, the European Energy oriented Centre of Excellence". Inaugurazione del supercalcolatore CRESCO6. ENEA CR Portici, Portici, Italy, 30 may 2018.
  33. M. Celino, "EoCoE, the materials for energy pillar", contributed talk, EERA-AMPEA-EoCoE Joint Workshop, Brussels, 7.6.2018.
  34. U. Aeberhard, "Computational characterization of passivating contacts for silicon solar cells", contributed talk, EERA-AMPEA-EoCoE Joint Workshop, Brussels, 7.6.2018.
  35. F. Li, "Computational investigation of electronic structure and transport at amorphous-crystalline silicon interfaces from first principles", EMRS Spring Meeting, 18.6.2018.
  36. M. Salanne, oral presentation, SCF 2018, Montpellier (France), Modeling supercapacitors at the molecular scale (June 2018).
  37. M. Celino, "EoCoE, the materials for energy pillar", contributed talk, Thematic Symposium "Computer aided design of innovative materials". Nanoinnovation 2018 Conference, Rome, 12 september 2018.

 
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