Bernardi Research Group

Publications

See also the Google Scholar profile.

  1. I.-T. Lu, J. Park, J.-J. Zhou, M. Bernardi
    Ab Initio Electron-Defect Interactions Using Wannier Functions.
    Submitted. Preprint: arxiv 1910.14516

  2. J. Park, J.-J. Zhou, M. Bernardi
    Elliot-Yafet Spin-Phonon Relaxation Times from First Principles.
    Submitted. Preprint: arxiv 1906.01109

  3. N.-E. Lee, J.-J. Zhou, H.-Y. Chen, M. Bernardi
    Next-to-Leading Order Ab Initio Electron-Phonon Scattering.
    Submitted. Preprint: arxiv 1903.08261

  4. M. Bernardi
    On the Physical Origin of the 1/4 Exact Exchange in Density Functional Theory.
    Submitted. Preprint: arxiv 1810.02446

  5. J.-J. Zhou, M. Bernardi
    Predicting Charge Transport in the Presence of Polarons: The Beyond-Quasiparticle Regime in SrTiO3.
    Physical Review Research 2019 1, 033138.

  6. V. Jhalani, H.-Y. Chen, M. Palummo, M. Bernardi
    Precise Radiative Lifetimes in Bulk Crystals from First Principles: The Case of Wurtzite GaN.
    J. Phys. Condens. Matter 2019 32, 084001.

  7. H.-Y. Chen, V. A. Jhalani, M. Palummo, M. Bernardi
    Ab Initio Calculations of Exciton Radiative Lifetimes in Bulk Crystals, Nanostructures and Molecules.
    Physical Review B 2019 100, 075135.

  8. I.-T. Lu, J.-J. Zhou, M. Bernardi
    Efficient Ab Initio Calculations of Electron-Defect Scattering and Defect-Limited Carrier Mobility.
    Physical Review Materials 2019 3, 033804. (Editor's Suggestion)

  9. J.-J. Zhou, O. Hellman, M. Bernardi
    Electron-Phonon Scattering in the Presence of Soft Modes
    and Electron Mobility in SrTiO3 Perovskite from First Principles.
    Physical Review Letters 2018 121, 226603.

  10. L. Agapito, M. Bernardi
    Ab Initio Electron-Phonon Interactions Using Atomic Orbital Wavefunctions.
    Physical Review B 2018 97, 235146.

  11. H.-Y. Chen, M. Palummo, D. Sangalli, M. Bernardi
    Theory and Ab Initio Computation of the Anisotropic Light Emission
    in Monolayer Transition Metal Dichalcogenides.
    Nano Letters 2018 18, 3839.

  12. K. Frohna, T. Deshpande, J. Harter, W. Peng, B. A. Barker,
    J. B. Neaton, S. G. Louie, O. M. Bakr, D. Hsieh, M. Bernardi
    Inversion Symmetry and Bulk Rashba Effect in Methylammonium Lead Iodide Perovskite Single Crystals.
    Nature Communications 2018 9, 1829.

  13. N.-E. Lee, J.-J. Zhou, L. Agapito, M. Bernardi
    Charge Transport in Organic Molecular Semiconductors from First Principles:
    The Band-Like Hole Mobility in Naphthalene Crystal.
    Physical Review B 2018 97, 115203.

  14. V. A. Jhalani*, J.-J. Zhou*, M. Bernardi
    Ultrafast Hot Carrier Dynamics in GaN and its Impact on the Efficiency Droop.
    Nano Letters 2017 17, 5012. (*Equal contributors).

  15. E. Najafi, V. Ivanov, A. Zewail, M. Bernardi
    Super-Diffusion of Excited Carriers in Semiconductors.
    Nature Communications 2017 8, 15177.

  16. I. Lu, M. Bernardi
    Using Defects to Store Energy in Materials - a Computational Study.
    Scientific Reports 2017 7, 3403.

  17. J.-J. Zhou, M. Bernardi
    Ab initio Electron Mobility and Polar Phonon Scattering in GaAs.
    Physical Review B (Rapid Communication) 2016 94, 201201.

  18. M. Bernardi
    First-Principles Dynamics of Electrons and Phonons.
    European Journal of Physics B 2016 89, 239.
    Link to full text


  19. Before Caltech

  20. M. Bernardi and J. C. Grossman
    Computer Calculations across Time and Length Scales in Photovoltaics.
    Energy and Environmental Science 2016 9, 2197.

  21. J. Mustafa*, M. Bernardi*, J. B. Neaton, S. G. Louie
    Ab Initio Electronic Relaxation Times and Transport in Noble Metals.
    Physical Review B 2016 94, 155105. (*Equal Contributors).

  22. M. Bernardi, C. Ataca, M. Palummo, J. C. Grossman
    Optical and Electronic Properties of Two-Dimensional Layered Materials.
    Nanophotonics 2016 5, 111.

  23. M. Bernardi, J. Mustafa, J. B. Neaton, S. G. Louie
    Theory and Computation of Hot Carriers Generated by Surface Plasmon Polaritons in Noble Metals.
    Nature Communications 2015 6, 7044.

  24. M. Bernardi, D. Vigil-Fowler, C. S. Ong, J. B. Neaton, S. G. Louie
    Ab Initio Study of Hot Electrons in GaAs.
    Proceeding of the National Academy of Sciences U.S.A. (PNAS) 2015, 112, 5291. 

  25. M. Palummo*, M. Bernardi*, J. C. Grossman
    Exciton Radiative Lifetimes in Layered Transition Metal Dichalcogenides.
    Nano Letters 2015 15, 2794. (*Equal Contributors).

  26. M. Bernardi, D. Vigil-Fowler, J. Lischner, J. B. Neaton, S. G. Louie
    Ab Initio Study of Hot Carriers in the First Picosecond after Sunlight Absorption in Silicon.
    Physical Review Letters 2014 112, 257402.
    Read the news story from LBL about this article: "First Ab Initio Method for Characterizing Hot Carriers
    Could Hold the Key to Future Solar Cell Efficiencies".

  27. M. Gong, T. A. Shastry, Y. Xie, M. Bernardi, D. Jasion, K. A. Luck, 
    T. J. Marks, J. C. Grossman, S. Ren, M. Hersam
    Polychiral Semiconducting Carbon Nanotube-Fullerene Solar Cells.
    Nano Letters 2014  14, 5308.
    Read more about this work in the feature articles on IEEE Spectrum NewsPhysics World, and Solar Daily.

  28. F. Risplendi, M. Bernardi, G. Cicero, J. C. Grossman
    Structure-Property Relations in Amorphous Carbon for Photovoltaics.
    Applied Physics Letters 2014, 105, 043903.

  29. A. El-Ballouli, E. Alarousu, M. Bernardi,  S. Aly, A. LaGrow, O. Bakr, O. Mohammed
    Quantum Confinement-Tunable Ultrafast Charge Transfer at the PbS Quantum Dot and PCBM Fullerene Interface.
    Journal of the American Chemical Society 2014 136, 6952.
    This article was featured in the cover of JACS

  30. M. Bernardi, J. C. Grossman
    Optimal Sunlight Harvesting in Photovoltaics and Photosynthesis.
    The Journal of Physical Chemistry C  2013 117, 26896.

  31. M. Bernardi, M. Palummo, J. C. Grossman
    Extraordinary Sunlight Absorption and 1 nm-Thick Photovoltaics using Two-Dimensional Monolayer Materials.
    Nano Letters  2013  13, 3664. Cited over 1,000 times.
    Read more about this work in the MIT NewsMaterials 360Energy VultureNERSC news.

  32. P. V. Kumar, M. Bernardi, J. C. Grossman
    The Impact of Functionalization on the Stability, Work Function and Photoluminescence of Reduced Graphene Oxide.
    ACS Nano  2013  7, 1638.

  33. M. Bernardi, M. Palummo, J. C. Grossman
    Semiconducting Monolayer Materials as a Tunable Platform for Excitonic Solar Cells.
    ACS Nano  2012 6, 10082.

  34. M. Bernardi, J. Lohrman, P. Kumar, A. Kirkeminde, N. Ferralis, J. C. Grossman, S. Ren
    Nanocarbon-Based Photovoltaics.
    ACS Nano  2012 6, 8896.
    Read more about this work in Scientific American.

  35. M. Bernardi, M. Palummo, J. C. Grossman
    Optoelectronic Properties and Excitons in Hybridized Boron Nitride and Graphene Hexagonal Monolayers.
    Physical Review Letters 2012 108, 226805.

  36. M. Bernardi, N. Ferralis, J. H. Wan, R. Villalon, J. C. Grossman
    Solar Energy Generation in Three Dimensions.
    Energy and Environmental Science  2012  5, 6880.
    Read more about this work in the MIT News and Technology Review

  37. S. Ren*, M. Bernardi*, R.R. Lunt, V. Bulovic, J. C. Grossman, S. Gradecak
    Towards Efficient Carbon Nanotube/P3HT Solar Cells: Active Layer Morphology, Electrical and Optical Properties.
    Nano Letters  2011 11, 5316. (*Equal Contributors).

  38. M. Bernardi, M. Giulianini, J. C. Grossman
    Self-Assembly and Its Impact on Interfacial Charge Transfer in Carbon Nanotube/P3HT Solar Cells.
    ACS Nano  2010 4, 6599.

  39. B. Myers, M. Bernardi, J. C. Grossman
    Three-Dimensional Photovoltaics.
    Applied Physics Letters  2010 96, 071902.

  40. L. Persichetti, A. Sgarlata, M. Fanfoni, M. Bernardi, A. Balzarotti
    Step-step Interaction on Vicinal Si (001) Surfaces Studied by Scanning Tunneling Microscopy.
    Physical Review B 2009 80, 075315.

  41. M. Bernardi, A. Sgarlata, M. Fanfoni, A. Balzarotti, N. Motta
    A Study of the Pair Distribution Function of Self-Organized Ge Quantum Dots.
    Applied Physics Letters  2008 93, 031917.