- Zhong, Ding; Gao, Shiyuan; et el. (2024) Carbon-Related
Quantum Emitter in Hexagonal Boron Nitride with Homogeneous Energy and
3-Fold Polarization; Nano Letters; Vol. 24; No. 4; 1106-1113; PMCID
PMC10835729; 10.1021/acs.nanolett.3c03628
- Bernardi, Marco (2023) Efficient
Mean-Field Simulation of Quantum Circuits Inspired by Density Functional
Theory; Journal of Chemical Theory and Computation; Vol. 19; No. 22;
8066-8075; 10.1021/acs.jctc.3c00607
- Abramovitch, David J.; Zhou, Jin-Jian; et el. (2023) Combining
electron-phonon and dynamical mean-field theory calculations of
correlated materials: Transport in the correlated metal Sr₂RuO₄;
Physical Review Materials; Vol. 7; No. 9; 93801; 10.1103/physrevmaterials.7.093801
- Desai, Dhruv C.; Park, Jinsoo; et el. (2023) Dominant
two-dimensional electron-phonon interactions in the bulk Dirac semimetal
Na₃Bi
- Bernardi, Marco (2023) Computing
electron dynamics in momentum space; Nature Computational Science;
Vol. 3; No. 6; 480-481; 10.1038/s43588-023-00473-8
- Desai, Dhruv C.; Park, Jinsoo; et el. (2023) Dominant
Two-Dimensional Electron-Phonon Interactions in the Bulk Dirac Semimetal
Na₃Bi; Nano Letters; Vol. 23; No. 9; 3947-3953; 10.1021/acs.nanolett.3c00713
- Desai, Dhruv C.; Park, Jinsoo; et el. (2023) Dominant
Two-Dimensional Electron–Phonon Interactions in the Bulk Dirac Semimetal
Na₃Bi; Nano Letters; Vol. 23; No. 9; 3947-3953; 10.1021/acs.nanolett.3c00713
- Desai, Dhruv C.; Park, Jinsoo; et el. (2023) Dominant
Two-Dimensional Electron–Phonon Interactions in the Bulk Dirac Semimetal
Na₃Bi; Nano Letters; Vol. 23; No. 9; 3947-3953; 10.1021/acs.nanolett.3c00713
- Bernardi, Marco (2023) Efficient
Mean-Field Simulation of Quantum Circuits Inspired by the Many-Electron
Problem; 10.48550/arXiv.2210.16465
- Chen, Hsiao-Yi; Sangalli, Davide; et el. (2022) First-principles
ultrafast exciton dynamics and time-domain spectroscopies: Dark-exciton
mediated valley depolarization in monolayer WSe₂; Physical Review
Research; Vol. 4; No. 4; Art. No. 043203; 10.1103/physrevresearch.4.043203
- Park, Jinsoo; Zhou, Jin-Jian; et el. (2022) Predicting
Phonon-Induced Spin Decoherence from First Principles: Colossal Spin
Renormalization in Condensed Matter; Physical Review Letters; Vol.
129; No. 19; Art. No. 197201; 10.1103/physrevlett.129.197201
- Park, Jinsoo; Luo, Yao; et el. (2022) Many-body
theory of phonon-induced spin relaxation and decoherence; Physical
Review B; Vol. 106; No. 17; Art. No. 174404; 10.1103/physrevb.106.174404
- Chen, Hsiao-Yi; Mitridate, Andrea; et el. (2022) Dark
matter direct detection in materials with spin-orbit coupling;
Physical Review D; Vol. 106; No. 1; Art. No. 015024; 10.1103/PhysRevD.106.015024
- Luo, Yao; Chang, Benjamin K.; et el. (2022) Comparison
of the canonical transformation and energy functional formalisms for ab
initio calculations of self-localized polarons; Physical Review B;
Vol. 105; No. 15; Art. No. 155132; 10.1103/PhysRevB.105.155132
- Park, Jinsoo; Zhou, Jin-Jian; et el. (2022) Predicting
electron spin decoherence with a many-body first-principles
approach; 10.48550/arXiv.2203.06401
- Chang, Benjamin K.; Zhou, Jin-Jian; et el. (2022) Intermediate
polaronic charge transport in organic crystals from a many-body
first-principles approach; npj Computational Materials; Vol. 8; Art.
No. 63; 10.1038/s41524-022-00742-6
- Lu, I-Te; Zhou, Jin-Jian; et el. (2022) First-principles
ionized-impurity scattering and charge transport in doped materials;
Physical Review Materials; Vol. 6; No. 1; Art. No. L010801; 10.1103/physrevmaterials.6.l010801
- Truttmann, Tristan K.; Zhou, Jin-Jian; et el. (2021) Combined
experimental-theoretical study of electron mobility-limiting mechanisms
in SrSnO₃; Communications Physics; Vol. 4; Art. No. 241; 10.1038/s42005-021-00742-w
- Zhou, Jin-Jian; Park, Jinsoo; et el. (2021) Ab
Initio Electron-Phonon Interactions in Correlated Electron Systems;
Physical Review Letters; Vol. 127; No. 12; Art. No. 126404; 10.1103/PhysRevLett.127.126404
- Maliyov, Ivan; Park, Jinsoo; et el. (2021) Ab
initio electron dynamics in high electric fields: Accurate prediction of
velocity-field curves; Physical Review B; Vol. 104; No. 10; Art.
No. L100303; 10.1103/PhysRevB.104.L100303
- Zhou, Jin-Jian; Park, Jinsoo; et el. (2021) Perturbo:
A software package for ab initio electron–phonon interactions, charge
transport and ultrafast dynamics; Computer Physics Communications;
Vol. 264; Art. No. 107970; 10.1016/j.cpc.2021.107970
- Gao, Shiyuan; Chen, Hsiao-Yi; et el. (2021) Radiative
properties of quantum emitters in boron nitride from excited state
calculations and Bayesian analysis; npj Computational Materials;
Vol. 7; Art. No. 85; 10.1038/s41524-021-00544-2
- Lee, Nien-En; Chen, Hsiao-Yi; et el. (2021) Facile
ab initio approach for self-localized polarons from canonical
transformations; Physical Review Materials; Vol. 5; No. 6; Art.
No. 063805; 10.1103/PhysRevMaterials.5.063805
- Desai, Dhruv C.; Zviazhynski, Bahdan; et el. (2021) Magnetotransport
in semiconductors and two-dimensional materials from first
principles; Physical Review B; Vol. 103; No. 16; Art. No. L161103;
10.1103/PhysRevB.103.L161103
- Tong, Xiao and Bernardi, Marco (2021) Toward
precise simulations of the coupled ultrafast dynamics of electrons and
atomic vibrations in materials; Physical Review Research; Vol. 3;
No. 2; Art. No. 023072; 10.1103/PhysRevResearch.3.023072
- Jhalani, Vatsal A.; Zhou, Jin-Jian; et el. (2020) Piezoelectric
Electron-Phonon Interaction from Ab Initio Dynamical Quadrupoles: Impact
on Charge Transport in Wurtzite GaN; Physical Review Letters; Vol.
125; No. 13; Art. No. 136602; 10.1103/PhysRevLett.125.136602
- Park, Jinsoo; Zhou, Jin-Jian; et el. (2020) Long-range
quadrupole electron-phonon interaction from first principles;
Physical Review B; Vol. 102; No. 12; Art. No. 125203; 10.1103/PhysRevB.102.125203
- Bernardi, Marco (2020) Physical
Origin of the One-Quarter Exact Exchange in Density Functional
Theory; Journal of Physics: Condensed Matter; Vol. 32; No. 38; Art.
No. 385501; 10.1088/1361-648x/ab9409
- Chen, Hsiao-Yi; Sangalli, Davide; et el. (2020) Exciton-Phonon
Interaction and Relaxation Times from First Principles; Physical
Review Letters; Vol. 125; No. 10; Art. No. 107401; 10.1103/PhysRevLett.125.107401
- Lee, Nien-En; Zhou, Jin-Jian; et el. (2020) Ab
initio electron-two-phonon scattering in GaAs from next-to-leading order
perturbation theory; Nature Communications; Vol. 11; Art. No. 1607;
PMCID PMC7105459; 10.1038/s41467-020-15339-0
- Lu, I-Te; Park, Jinsoo; et el. (2020) Ab
initio electron-defect interactions using Wannier functions; npj
Computational Materials; Vol. 6; Art. No. 17; 10.1038/s41524-020-0284-y
- Jhalani, Vatsal A.; Chen, Hsiao-Yi; et el. (2020) Precise
radiative lifetimes in bulk crystals from first principles: the case of
wurtzite gallium nitride; Journal of Physics: Condensed Matter; Vol.
32; No. 8; Art. No. 084001; 10.1088/1361-648x/ab5563
- Park, Jinsoo; Zhou, Jin-Jian; et el. (2020) Spin-phonon
relaxation times in centrosymmetric materials from first principles;
Physical Review B; Vol. 101; No. 4; Art. No. 045202; 10.1103/physrevb.101.045202
- Jhalani, Vatsal A.; Chen, Hsiao-Yi; et el. (2020) First-Principles
Exciton Radiative Lifetimes in Wurtzite GaN; 10.48550/arXiv.1908.09962
- Zhou, Jin-Jian and Bernardi, Marco (2019) Predicting
Charge Transport in the Presence of Polarons: The Beyond-Quasiparticle
Regime in SrTiO₃; Physical Review Research; Vol. 1; No. 3; Art.
No. 033138; 10.1103/PhysRevResearch.1.033138
- Bernardi, Marco (2019) Novel
materials, computational spectroscopy, and multiscale simulation in
nanoscale photovoltaics
- Chen, Hsiao-Yi; Jhalani, Vatsal A.; et el. (2019) Ab
Initio Calculations of Exciton Radiative Lifetimes in Bulk Crystals,
Nanostructures and Molecules; Physical Review B; Vol. 100; No. 7;
Art. No. 075135; 10.1103/PhysRevB.100.075135
- Martinolich, Andrew J.; Lee, Cheng-Wei; et el. (2019) Solid-State
Divalent Ion Conduction in ZnPS_3; Chemistry of Materials; Vol. 31;
No. 10; 3652-3661; 10.1021/acs.chemmater.9b00207
- Lee, Nien-En; Zhou, Jin-Jian; et el. (2019) Next-to-Leading
Order Ab Initio Electron-Phonon Scattering; 10.48550/arXiv.1903.08261
- Zhou, Jin-Jian and Bernardi, Marco (2019) Unveiling
the Origin of Charge Transport in SrTiO_3 Beyond the Quasiparticle
Regime; 10.48550/arXiv.1905.03414
- Bernardi, Marco (2019) Ab
initio charge carrier dynamics and its application to materials for
energy
- Bernardi, Marco (2019) Advances
in ab initio calculations of light-matter interaction in two-dimensional
transition metal dichalcogenides
- Lu, I-Te; Zhou, Jin-Jian; et el. (2019) Efficient
ab initio calculations of electron-defect scattering and defect-limited
carrier mobility; Physical Review Materials; Vol. 3; No. 3; Art.
No. 033804; 10.1103/physrevmaterials.3.033804
- Zhou, Jin-Jian; Hellman, Olle; et el. (2018) Electron-Phonon
Scattering in the Presence of Soft Modes and Electron Mobility in
SrTiO_3 Perovskite from First Principles; Physical Review Letters;
Vol. 121; No. 22; Art. No. 226603; 10.1103/physrevlett.121.226603
- Bernardi, Marco and Grossman, Jeffrey C. (2018) Photovoltaics:
Advances in First Principles Modeling – Overview; ISBN
978-3-319-50257-1; Handbook of Materials Modeling - Applications:
Current and Emerging Materials; Springer: Cham; 1-8; 10.1007/978-3-319-50257-1_143-1
- Zhou, Jin-Jian; Hellman, Olle; et el. (2018) Temperature
Dependent Electron-Phonon Scattering and Electron Mobility in SrTiO_3
Perovskite from First Principles; 10.48550/arXiv.1806.05775
- Agapito, Luis A. and Bernardi, Marco (2018) Ab
initio electron-phonon interactions using atomic orbital wave
functions; Physical Review B; Vol. 97; No. 23; Art. No. 235146; 10.1103/PhysRevB.97.235146
- Chen, Hsiao-Yi; Palummo, Maurizia; et el. (2018) Theory
and Ab Initio Computation of the Anisotropic Light Emission in Monolayer
Transition Metal Dichalcogenides; Nano Letters; Vol. 18; No. 6;
3839-3843; 10.1021/acs.nanolett.8b01114
- Frohna, Kyle; Deshpande, Tejas; et el. (2018) Inversion
symmetry and bulk Rashba effect in methylammonium lead iodide perovskite
single crystals; Nature Communications; Vol. 9; Art. No. 1829; PMCID
PMC5940805; 10.1038/s41467-018-04212-w
- Lee, Nien-En; Zhou, Jin-Jian; et el. (2018) Charge
transport in organic molecular semiconductors from first principles: The
bandlike hole mobility in a naphthalene crystal; Physical Review B;
Vol. 97; No. 11; Art. No. 115203; 10.1103/PhysRevB.97.115203
- Jhalani, Vatsal A.; Zhou, Jin-Jian; et el. (2017) Ultrafast
Hot Carrier Dynamics in GaN and its Impact on the Efficiency Droop;
Nano Letters; Vol. 17; No. 8; 5012-5019; 10.1021/acs.nanolett.7b02212
- Lu, I-Te and Bernardi, Marco (2017) Using
defects to store energy in materials – a computational study;
Scientific Reports; Vol. 7; Art. No. 3403; PMCID PMC5469865; 10.1038/s41598-017-01434-8
- Najafi, Ebrahim; Ivanov, Vsevolod; et el. (2017) Super-diffusion
of excited carriers in semiconductors; Nature Communications; Vol.
8; Art. No. 15177; PMCID PMC5437287; 10.1038/ncomms15177
- Bernardi, Marco; Ataca, Can; et el. (2017) Optical
and Electronic Properties of Two-Dimensional Layered Materials;
Nanophotonics; Vol. 6; No. 2; 479-493; 10.1515/nanoph-2015-0030
- Agapito, Luis; Zhou, Jin-Jian; et el. (2017) PERTURBO:
A software platform for accelerated discovery of microscopic processes
in materials
- Zhou, Jin-Jian and Bernardi, Marco (2016) Ab
initio electron mobility and polar phonon scattering in GaAs;
Physical Review B; Vol. 94; No. 20; Art. No. 201201(R); 10.1103/PhysRevB.94.201201
- Bernardi, Marco (2016) First-principles
dynamics of electrons and phonons; European Physical Journal B; Vol.
89; Art. No. 239; 10.1140/epjb/e2016-70399-4
- Mustafa, Jamal I.; Bernardi, Marco; et el. (2016) Ab
initio electronic relaxation times and transport in noble metals;
Physical Review B; Vol. 94; No. 15; Art. No. 155105; 10.1103/PhysRevB.94.155105
- Bernardi, Marco and Grossman, Jeffrey C. (2016) Computer
calculations across time and length scales in photovoltaic solar
cells; Energy and Environmental Science; Vol. 9; No. 7; 2197-2218;
10.1039/C6EE01010E
- Bernardi, Marco; Mustafa, Jamal I.; et el. (2015) Theory
and computation of hot carriers generated by surface plasmon polaritons
in noble metals; Nature Communications; Vol. 6; No. 6; Art.
No. 7044; PMCID PMC4458868; 10.1038/ncomms8044
- Palummo, Maurizia; Bernardi, Marco; et el. (2015) Exciton
Radiative Lifetimes in Two-Dimensional Transition Metal
Dichalcogenides; Nano Letters; Vol. 15; No. 5; 2794-2800; 10.1021/nl503799t
- Bernardi, Marco; Vigil-Fowler, Derek; et el. (2015) Ab
initio study of hot electrons in GaAs; Proceedings of the National
Academy of Sciences of the United States of America; Vol. 112; No. 17;
5291-5296; PMCID PMC4418885; 10.1073/pnas.1419446112
- Gong, Maogang; Shastry, Tejas A.; et el. (2014) Polychiral
Semiconducting Carbon Nanotube–Fullerene Solar Cells; Nano Letters;
Vol. 14; No. 9; 5308-5314; 10.1021/nl5027452
- Risplendi, Francesca; Bernardi, Marco; et el. (2014) Structure-property
relations in amorphous carbon for photovoltaics; Applied Physics
Letters; Vol. 105; No. 4; Art. No. 043903; 10.1063/1.4891498
- Bernardi, Marco; Vigil-Fowler, Derek; et el. (2014) Ab
Initio Study of Hot Carriers in the First Picosecond after Sunlight
Absorption in Silicon; Physical Review Letters; Vol. 112; No. 25;
Art. No. 257402; 10.1103/PhysRevLett.112.257402
- El-Ballouli, Ala’a O.; Alarousu, Erkki; et el. (2014) Quantum
Confinement-Tunable Ultrafast Charge Transfer at the PbS Quantum Dot and
Phenyl-C_(61)-butyric Acid Methyl Ester Interface; Journal of the
American Chemical Society; Vol. 136; No. 19; 6952-6959; 10.1021/ja413254g
- Bernardi, Marco and Grossman, Jeffrey C. (2013) Optimal
Sunlight Harvesting in Photovoltaics and Photosynthesis; Journal of
Physical Chemistry C; Vol. 117; No. 51; 26896-26904; 10.1021/jp4090348
- Bernardi, Marco; Palummo, Maurizia; et el. (2013) Extraordinary
Sunlight Absorption and One Nanometer Thick Photovoltaics Using
Two-Dimensional Monolayer Materials; Nano Letters; Vol. 13; No. 8;
3664-3670; 10.1021/nl401544y
- Kumar, Priyank V.; Bernardi, Marco; et el. (2013) The
Impact of Functionalization on the Stability, Work Function, and
Photoluminescence of Reduced Graphene Oxide; ACS Nano; Vol. 7;
No. 2; 1638-1645; 10.1021/nn305507p
- Bernardi, Marco; Palummo, Maurizia; et el. (2012) Semiconducting
Monolayer Materials as a Tunable Platform for Excitonic Solar Cells;
ACS Nano; Vol. 6; No. 11; 10082-10089; 10.1021/nn303815z
- Bernardi, Marco; Lohrman, Jessica; et el. (2012) Nanocarbon-Based
Photovoltaics; ACS Nano; Vol. 6; No. 10; 8896-8903; 10.1021/nn302893p
- Bernardi, Marco; Palummo, Maurizia; et el. (2012) Optoelectronic
Properties in Monolayers of Hybridized Graphene and Hexagonal Boron
Nitride; Physical Review Letters; Vol. 108; No. 22; Art. No. 226805;
10.1103/PhysRevLett.108.226805
- Bernardi, Marco; Ferralis, Nicola; et el. (2012) Solar
energy generation in three dimensions; Energy and Environmental
Science; Vol. 5; No. 5; 6880-6884; 10.1039/C2EE21170J
- Ren, Shenqiang; Bernardi, Marco; et el. (2011) Toward
Efficient Carbon Nanotube/P3HT Solar Cells: Active Layer Morphology,
Electrical, and Optical Properties; Nano Letters; Vol. 11; No. 12;
5316-5321; 10.1021/nl202796u
- Bernardi, Marco; Giulianini, Michele; et el. (2011) Evidence
of Conjugation Enhancement in P3HT/SWNT Mixtures for Organic
Photovoltaics; 10.1557/opl.2011.237
- Bernardi, Marco; Giulianini, Michele; et el. (2010) Self-Assembly
and Its Impact on Interfacial Charge Transfer in Carbon Nanotube/P3HT
Solar Cells; ACS Nano; Vol. 4; No. 11; 6599-6606; 10.1021/nn1018297
- Bernardi, Marco; Raja, Shilpa N.; et el. (2010) Nanotwinned
gold nanowires obtained by chemical synthesis; Nanotechnology; Vol.
21; No. 28; Art. No. 285607; 10.1088/0957-4484/21/28/285607
- Myers, Bryan; Bernardi, Marco; et el. (2010) Three-dimensional
photovoltaics; Applied Physics Letters; Vol. 96; No. 7; Art.
No. 071902; 10.1063/1.3308490
- Persichetti, L.; Sgarlata, A.; et el. (2009) Step-step
interaction on vicinal Si(001) surfaces studied by scanning tunneling
microscopy; Physical Review B; Vol. 80; No. 7; Art. No. 075315; 10.1103/PhysRevB.80.075315
- Bernardi, M.; Sgarlata, A.; et el. (2009) Self-assembly
of Ge quantum dots on Silicon: An example of controlled
nanomanufacturing; Superlattices and Microstructures; Vol. 46;
No. 1-2; 318-323; 10.1016/j.spmi.2008.12.010
- Bernardi, Marco; Sgarlata, Anna; et el. (2008) A
study of the pair distribution function of self-organized Ge quantum
dots; Applied Physics Letters; Vol. 93; No. 3; Art. No. 031917; 10.1063/1.2965122
- Bernardi, Marco; Sgarlata, Anna; et el. (2008) Ordering
of Ge quantum dots on silicon surfaces via bottom-up and top-down
approaches; ISBN 978-1-4244-1503-8; 2008 International Conference on
Nanoscience and Nanotechnology; IEEE: Piscataway, NJ; 148-151; 10.1109/ICONN.2008.4639268