Bernardi Research Group

Selected Publications

For the full publications list, see Google Scholar Citations .
In papers resulting from collaborations, highlighted authors are from our group.

V. Jhalani, H.-Y. Chen, M. Palummo, M. Bernardi
First-Principles Exciton Radiative Lifetimes in Wurtzite GaN.
Submitted. Preprint: arxiv 1908.09962

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

J.-J. Zhou, M. Bernardi
Predicting Charge Transport in the Presence of Polarons: The Beyond-Quasiparticle Regime in SrTiO3.
Submitted. Preprint: arxiv 1905.03414

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

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

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.
Link to article .

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)
Link to article

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.
Link to article

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

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.
Link to article

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.
Link to article

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.
Link to article

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, 5012-5019. DOI: 10.1021/acs.nanolett.7b02212. (*Equal contributors).
Link to article

E. Najafi, V. Ivanov, A. Zewail, M. Bernardi
Super-Diffusion of Excited Carriers in Semiconductors
Nature Communications 2017 8:15177. DOI:10.1038/ncomms15177
Link to article

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

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

M. Bernardi
First-Principles Dynamics of Electrons and Phonons
European Journal of Physics B 2016, 89, 239. DOI: 10.1140/epjb/e2016-70399-4
Link to article
Link to full text

M. Bernardi and J. C. Grossman
Computer Calculations across Time and Length Scales in Photovoltaics.
Energy and Environmental Science 2016, 9, 2197. DOI:10.1039/C6EE01010E
Link to article

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).
Link to article

M. Bernardi, C. Ataca, M. Palummo, J. C. Grossman
Optical and Electronic Properties of Two-Dimensional Layered Materials.
Nanophotonics 2016, 5, 111-125. DOI: 10.1515/nanoph-2015-0030
Link to article

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 20156, 7044. DOI:10.1038/ncomms8044
Link to article

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, 5291-5296
DOI: 10.1073/pnas.1419446112
Link to article

M. Palummo*, M. Bernardi*, J. C. Grossman
Exciton Radiative Lifetimes in Layered Transition Metal Dichalcogenides.
Nano Letters 201515, 2794. DOI: 10.1021/nl503799t. (*Equal Contributors).
Link to article

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.
Link to article
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".

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 (DOI: 10.1021/nl5027452)
Link to article
Read more about this work in the feature articles on IEEE Spectrum NewsPhysics World, and Solar Daily. 

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

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 2014136, 6952-6959.
Link to article
This article was featured in the cover of JACS!

M. Bernardi, J. C. Grossman
Optimal Sunlight Harvesting in Photovoltaics and Photosynthesis.
The Journal of Physical Chemistry C  2013117, 26896.
Link to article

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.
Link to article
Read more about this work in the MIT NewsMaterials 360Energy VultureNERSC news.
This article was one of the top ten most read article in year 2013 in Nano Letters!

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.
Link to article

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

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

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.
Link to article

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 (Communication).
Link to article
Read more about this work in the MIT News and Technology Review

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).
Link to article

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.
Link to article

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