Upper limit on shift current generation in extended systems

Tan, Liang Z.; Rappe, Andrew M.

doi:10.1103/physrevb.100.085102

Title: Upper limit on shift current generation in extended systems

Abstract

Despite a long history of research into nonlinear response theory, there has been no systematic investigation into the maximum amount of nonlinear optical response attainable in solid-state materials. Here in this work, we present an upper bound on the second-order response functions of materials, which controls the shift current response. We show that this bound depends on the band gap, bandwidth, and geometrical properties of the material in question. We find that delocalized systems generally have larger responses than more localized or isolated ones. As a proof of principle, we perform first-principles calculations of the response tensors of a wide variety of materials, finding that the materials in our database do not yet saturate the upper bound. This suggests that new large shift current materials will likely be discovered by future materials research guided by the factors mentioned in this work.

Authors:

^[1]; Rappe, Andrew M. ^[2]

Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
Univ. of Pennsylvania, Philadelphia, PA (United States)

Publication Date:: Thu Aug 01 00:00:00 EDT 2019

Research Org.:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES); US Department of the Navy, Office of Naval Research (ONR); USDOD

OSTI Identifier:: 1581075

Alternate Identifier(s):: OSTI ID: 1546844

Grant/Contract Number:: AC02-05CH11231; N00014-17-1-2574; FG02-07ER46431

Resource Type:: Accepted Manuscript

Journal Name:: Physical Review. B

Additional Journal Information:: Journal Volume: 100; Journal Issue: 8; Journal ID: ISSN 2469-9950

Publisher:: American Physical Society (APS)

Country of Publication:: United States

Language:: English

Subject:: 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY

Citation Formats


                    Tan, Liang Z., and Rappe, Andrew M. Upper limit on shift current generation in extended systems.  United States: N. p., 2019. 
Web.  doi:10.1103/physrevb.100.085102.

Copy to clipboard


                    Tan, Liang Z., & Rappe, Andrew M. Upper limit on shift current generation in extended systems.  United States.  https://doi.org/10.1103/physrevb.100.085102

Copy to clipboard


                    Tan, Liang Z., and Rappe, Andrew M. Thu .  
"Upper limit on shift current generation in extended systems".  United States.  https://doi.org/10.1103/physrevb.100.085102.  https://www.osti.gov/servlets/purl/1581075.

Copy to clipboard


                    
@article{osti_1581075,

  title        = {Upper limit on shift current generation in extended systems},

  author       = {Tan, Liang Z. and Rappe, Andrew M.},

  abstractNote = {Despite a long history of research into nonlinear response theory, there has been no systematic investigation into the maximum amount of nonlinear optical response attainable in solid-state materials. Here in this work, we present an upper bound on the second-order response functions of materials, which controls the shift current response. We show that this bound depends on the band gap, bandwidth, and geometrical properties of the material in question. We find that delocalized systems generally have larger responses than more localized or isolated ones. As a proof of principle, we perform first-principles calculations of the response tensors of a wide variety of materials, finding that the materials in our database do not yet saturate the upper bound. This suggests that new large shift current materials will likely be discovered by future materials research guided by the factors mentioned in this work.},

  doi          = {10.1103/physrevb.100.085102},

  journal      = {Physical Review. B},

  number       = 8,

  volume       = 100,

  place        = {United States},

  year         = {Thu Aug 01 00:00:00 EDT 2019},

  month        = {Thu Aug 01 00:00:00 EDT 2019}

}

Copy to clipboard

Journal Article:

Free Publicly Available Full Text

Accepted Manuscript (DOE)

Publisher's Version of Record

https://doi.org/10.1103/physrevb.100.085102

Other availability

Search WorldCat to find libraries that may hold this journal

Citation Metrics:

Cited by: 19 works

Citation information provided by
Web of Science

Figures / Tables:

FIG. 1: Geometrical factor Ξ(ξ) for the upper bound on nonlinear optical response, as a function of the hopping range ξ, defined in Eq. 10 of the text. The geometrical factor is shown for different lattices, and for different measurement directions. Anisotropic lattices show the highest potential for large nonlinearmore »

All figures and tables (3 total)

Save / Share:

Export Metadata

Save to My Library

Works referenced in this record:

Generalized Gradient Approximation Made Simple
journal, October 1996

Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
DOI: 10.1103/PhysRevLett.77.3865

Giant Bulk Photovoltaic Effect in Vinylene-Linked Hybrid Heterocyclic Polymer
journal, March 2017

Liu, Shi; Zheng, Fan; Rappe, Andrew M.
The Journal of Physical Chemistry C, Vol. 121, Issue 12
DOI: 10.1021/acs.jpcc.7b00374

Theory of the bulk photovoltaic effect in pure crystals
journal, May 1981

von Baltz, Ralph; Kraut, Wolfgang
Physical Review B, Vol. 23, Issue 10
DOI: 10.1103/PhysRevB.23.5590

Concept of Quantum Geometry in Optoelectronic Processes in Solids: Application to Solar Cells
journal, March 2017

Nagaosa, Naoto; Morimoto, Takahiro
Advanced Materials, Vol. 29, Issue 25
DOI: 10.1002/adma.201603345

Photoconductivity in ferroelectrics
journal, January 1973

Fridkin, V. M.; Grekov, A. A.; Rodin, A. I.
Ferroelectrics, Vol. 6, Issue 1
DOI: 10.1080/00150197308237701

Maximally localized Wannier functions: Theory and applications
journal, October 2012

Marzari, Nicola; Mostofi, Arash A.; Yates, Jonathan R.
Reviews of Modern Physics, Vol. 84, Issue 4
DOI: 10.1103/RevModPhys.84.1419

Design principles for shift current photovoltaics
journal, January 2017

Cook, Ashley M.; M. Fregoso, Benjamin; de Juan, Fernando
Nature Communications, Vol. 8, Issue 1
DOI: 10.1038/ncomms14176

Giant anisotropic nonlinear optical response in transition metal monopnictide Weyl semimetals
journal, December 2016

Wu, Liang; Patankar, S.; Morimoto, T.
Nature Physics, Vol. 13, Issue 4
DOI: 10.1038/nphys3969

Combining Very Large Quadratic and Cubic Nonlinear Optical Responses in Extended, Tris-Chelate Metallochromophores with Six π-Conjugated Pyridinium Substituents
journal, March 2010

Coe, Benjamin J.; Fielden, John; Foxon, Simon P.
Journal of the American Chemical Society, Vol. 132, Issue 10
DOI: 10.1021/ja910538s

Predicted bulk photovoltaic effect in hydrogenated Zintl compounds
journal, January 2018

Brehm, John A.
Journal of Materials Chemistry C, Vol. 6, Issue 6
DOI: 10.1039/C7TC04091A

Photovoltaics with Ferroelectrics: Current Status and Beyond
journal, May 2016

Paillard, Charles; Bai, Xiaofei; Infante, Ingrid C.
Advanced Materials, Vol. 28, Issue 26
DOI: 10.1002/adma.201505215

Surface Space-Charge Layers in Barium Titanate
journal, May 1956

Chynoweth, A. G.
Physical Review, Vol. 102, Issue 3
DOI: 10.1103/PhysRev.102.705

Second-order optical response in semiconductors
journal, February 2000

Sipe, J. E.; Shkrebtii, A. I.
Physical Review B, Vol. 61, Issue 8
DOI: 10.1103/PhysRevB.61.5337

Sum rules and scaling in nonlinear optics
journal, August 2013

Kuzyk, Mark G.; Pérez-Moreno, Javier; Shafei, Shoresh
Physics Reports, Vol. 529, Issue 4
DOI: 10.1016/j.physrep.2013.04.002

Anomalous photovoltage in BaTiO ₃
journal, January 1976

Koch, W. T. H.; Munser, R.; Ruppel, W.
Ferroelectrics, Vol. 13, Issue 1
DOI: 10.1080/00150197608236596

Nonlinear optical susceptibilities of semiconductors: Results with a length-gauge analysis
journal, November 1995

Aversa, Claudio; Sipe, J. E.
Physical Review B, Vol. 52, Issue 20
DOI: 10.1103/PhysRevB.52.14636

Maximally localized generalized Wannier functions for composite energy bands
journal, November 1997

Marzari, Nicola; Vanderbilt, David
Physical Review B, Vol. 56, Issue 20
DOI: 10.1103/PhysRevB.56.12847

Commentary: The Materials Project: A materials genome approach to accelerating materials innovation
journal, July 2013

Jain, Anubhav; Ong, Shyue Ping; Hautier, Geoffroy
APL Materials, Vol. 1, Issue 1
DOI: 10.1063/1.4812323

Ferroelectric photovoltaics
journal, March 2010

Huang, Haitao
Nature Photonics, Vol. 4, Issue 3
DOI: 10.1038/nphoton.2010.15

First-principles calculation of the bulk photovoltaic effect in the polar compounds LiAsS2, LiAsSe2, and NaAsSe2
journal, November 2014

Brehm, John A.; Young, Steve M.; Zheng, Fan
The Journal of Chemical Physics, Vol. 141, Issue 20
DOI: 10.1063/1.4901433

Physical Limits on Electronic Nonlinear Molecular Susceptibilities
journal, August 2000

Kuzyk, Mark G.
Physical Review Letters, Vol. 85, Issue 6
DOI: 10.1103/PhysRevLett.85.1218

First Principles Calculation of the Shift Current Photovoltaic Effect in Ferroelectrics
journal, September 2012

Young, Steve M.; Rappe, Andrew M.
Physical Review Letters, Vol. 109, Issue 11, Article No. 116601
DOI: 10.1103/PhysRevLett.109.116601

Pushing the hyperpolarizability to the limit
journal, January 2006

Zhou, Juefei; Kuzyk, Mark G.; Watkins, David S.
Optics Letters, Vol. 31, Issue 19
DOI: 10.1364/OL.31.002891

Topological nature of nonlinear optical effects in solids
journal, May 2016

Morimoto, Takahiro; Nagaosa, Naoto
Science Advances, Vol. 2, Issue 5
DOI: 10.1126/sciadv.1501524

Excited state absorption: a key phenomenon for the improvement of biphotonic based optical limiting at telecommunication wavelengths
journal, January 2012

Bellier, Quentin; Makarov, Nikolay S.; Bouit, Pierre-Antoine
Physical Chemistry Chemical Physics, Vol. 14, Issue 44
DOI: 10.1039/c2cp40779e

Arising applications of ferroelectric materials in photovoltaic devices
journal, January 2014

Yuan, Yongbo; Xiao, Zhengguo; Yang, Bin
J. Mater. Chem. A, Vol. 2, Issue 17
DOI: 10.1039/C3TA14188H

Quantitative relationship between polarization differences and the zone-averaged shift photocurrent
journal, August 2017

Fregoso, Benjamin M.; Morimoto, Takahiro; Moore, Joel E.
Physical Review B, Vol. 96, Issue 7
DOI: 10.1103/PhysRevB.96.075421

Surface properties probed by second-harmonic and sum-frequency generation
journal, February 1989

Shen, Y. R.
Nature, Vol. 337, Issue 6207
DOI: 10.1038/337519a0

Large Bulk Photovoltaic Effect and Spontaneous Polarization of Single-Layer Monochalcogenides
journal, August 2017

Rangel, Tonatiuh; Fregoso, Benjamin M.; Mendoza, Bernardo S.
Physical Review Letters, Vol. 119, Issue 6
DOI: 10.1103/PhysRevLett.119.067402

Shift current bulk photovoltaic effect in polar materials—hybrid and oxide perovskites and beyond
journal, August 2016

Tan, Liang Z.; Zheng, Fan; Young, Steve M.
npj Computational Materials, Vol. 2, Issue 1
DOI: 10.1038/npjcompumats.2016.26

Maximizing the Hyperpolarizability of One-Dimensional Systems
journal, September 2010

Szafruga, Urszula B.; Kuzyk, Mark G.; Watkins, David S.
Journal of Nonlinear Optical Physics & Materials, Vol. 19, Issue 03
DOI: 10.1142/S0218863510005303

Effect of wavefunction delocalization on shift current generation
journal, January 2019

Tan, Liang Z.; Rappe, Andrew M.
Journal of Physics: Condensed Matter, Vol. 31, Issue 8
DOI: 10.1088/1361-648X/aaf74b

Enhancement of the Bulk Photovoltaic Effect in Topological Insulators
journal, June 2016

Tan, Liang Z.; Rappe, Andrew M.
Physical Review Letters, Vol. 116, Issue 23
DOI: 10.1103/PhysRevLett.116.237402

Optimized pseudopotentials
journal, January 1990

Rappe, Andrew M.; Rabe, Karin M.; Kaxiras, Efthimios
Physical Review B, Vol. 41, Issue 2
DOI: 10.1103/PhysRevB.41.1227

Modulated Conjugation as a Means of Improving the Intrinsic Hyperpolarizability
journal, April 2009

Pérez-Moreno, Javier; Zhao, Yuxia; Clays, Koen
Journal of the American Chemical Society, Vol. 131, Issue 14
DOI: 10.1021/ja807394f

Ab initio calculation of the shift photocurrent by Wannier interpolation
journal, June 2018

Ibañez-Azpiroz, Julen; Tsirkin, Stepan S.; Souza, Ivo
Physical Review B, Vol. 97, Issue 24
DOI: 10.1103/PhysRevB.97.245143

The photogalvanic effect in media lacking a center of symmetry
journal, March 1980

Belinicher, V. I.; Sturman, B. I.
Soviet Physics Uspekhi, Vol. 23, Issue 3
DOI: 10.1070/PU1980v023n03ABEH004703

Calculation of second-order optical response in semiconductors
journal, April 1996

Hughes, James L. P.; Sipe, J. E.
Physical Review B, Vol. 53, Issue 16
DOI: 10.1103/PhysRevB.53.10751

Maximizing the hyperpolarizability of one-dimensional systems
text, January 2010

Szafruga, Urszula B.; Kuzyk, Mark G.; Watkins, David S.
arXiv
DOI: 10.48550/arxiv.1003.1321

Maximally localized Wannier functions: Theory and applications
text, January 2011

Marzari, Nicola; Mostofi, Arash A.; Yates, Jonathan R.
arXiv
DOI: 10.48550/arxiv.1112.5411

First principles calculations of the Shift Current Bulk Photovoltaic Effect in Ferroelectrics
text, January 2012

Young, Steve M.; Rappe, Andrew M.
arXiv
DOI: 10.48550/arxiv.1202.3168

Enhancement of bulk photovoltaic effect in topological insulators
text, January 2015

Tan, Liang Z.; Rappe, Andrew M.
arXiv
DOI: 10.48550/arxiv.1508.03564

Giant anisotropic nonlinear optical response in transition metal monopnictide Weyl semimetals
text, January 2016

Wu, Liang; Patankar, S.; Morimoto, T.
arXiv
DOI: 10.48550/arxiv.1609.04894

Quantitative relationship between polarization differences and the zone-averaged shift photocurrent
text, January 2017

Fregoso, Benjamin M.; Morimoto, Takahiro; Moore, Joel E.
arXiv
DOI: 10.48550/arxiv.1701.00172

Predicted bulk photovoltaic effect in hydrogenated Zintl compounds
text, January 2017

Brehm, John A.
arXiv
DOI: 10.48550/arxiv.1711.04647

Ab initio calculation of the shift photocurrent by Wannier interpolation
text, January 2018

Ibañez-Azpiroz, Julen; Tsirkin, Stepan S.; Souza, Ivo
arXiv
DOI: 10.48550/arxiv.1804.04030

Pushing the hyperpolarizability to the limit
text, January 2006

Zhou, Juefei; Kuzyk, Mark G.; Watkins, David S.
arXiv
DOI: 10.48550/arxiv.physics/0605187

Works referencing / citing this record:

Large Bulk Piezophotovoltaic Effect of Monolayer 2 H -MoS ₂
journal, January 2021

Schankler, Aaron M.; Gao, Lingyuan; Rappe, Andrew M.
The Journal of Physical Chemistry Letters, Vol. 12, Issue 4
DOI: 10.1021/acs.jpclett.0c03503

Recent progress in the theory of bulk photovoltaic effect
journal, March 2023

Dai, Zhenbang; Rappe, Andrew M.
Chemical Physics Reviews, Vol. 4, Issue 1
DOI: 10.1063/5.0101513

Two-dimensional Materials with Giant Optical Nonlinearities Near the Theoretical Upper Limit
text, January 2020

Taghizadeh, Alireza; Thygesen, Kristian S.; Pedersen, Thomas G.
arXiv
DOI: 10.48550/arxiv.2010.11596

Figures / Tables found in this record:

FIG. 1 (p. 4)

FIG. 2 (p. 5)

FIG. 3 (p. 5)

Figures/Tables have been extracted from DOE-funded journal article accepted manuscripts.

Similar Records in DOE PAGES and OSTI.GOV collections:

Effect of wavefunction delocalization on shift current generation

Journal Article Tan, Liang Z. ; Rappe, Andrew M. - Journal of Physics. Condensed Matter

We derive upper bounds on the magnitude of shift photocurrent generation of materials in two limiting cases: the flat-band limit of almost-isolated systems such as molecular crystals, and the wide-band limit of one-dimensional or quasi-one-dimensional materials such as ferroelectric polymers or other materials with chain-like motifs. These bounds relate the magnitudes of the shift current bulk photovoltaic effect to materials parameters. In both cases, we find that ratio of electron hopping amplitudes to the band gap plays a vital role in maximizing the amount of nonlinear response. Furthermore, by using the Wannier function formalism, we quantify the effect of long-rangemore »« less
https://doi.org/10.1088/1361-648X/aaf74b
Effect of wavefunction delocalization on shift current generation

Journal Article Tan, Liang Z. ; Rappe, Andrew M. - Journal of Physics. Condensed Matter

We derive upper bounds on the magnitude of shift photocurrent generation of materials in two limiting cases: the flat-band limit of almost-isolated systems such as molecular crystals, and the wide-band limit of one-dimensional or quasi-one-dimensional materials such as ferroelectric polymers or other materials with chain-like motifs. These bounds relate the magnitudes of the shift current bulk photovoltaic effect to materials parameters. In both cases, we find that ratio of electron hopping amplitudes to the band gap plays a vital role in maximizing the amount of nonlinear response. Furthermore, by using the Wannier function formalism, we quantify the effect of long-rangemore »« less
Cited by 6
https://doi.org/10.1088/1361-648x/aaf74b

Full Text Available
Ionic gating drives correlated insulator–metal transition

Journal Article Rappe, Andrew M. - Proceedings of the National Academy of Sciences of the United States of America

This piece is a commentary on recent work investigating coupling between electronic and ionic transport phenomena. The transport of matter is central to modern condensed-matter physics. Electronic transport is vital, enabling computer communication and playing a key role in interrogating material responses. A primary classification of matter is into metals, semiconductors, and insulators, based on their electronic conductivity, and electronic considerations underpin much of the current nanomaterials revolution. Transport anomalies have captured the imagination of scientists, engineers, and the public, from colossal and giant magnetoresistance and integer and fractional quantum Hall effects to topological insulators and semimetals. In particular, stronglymore »« less
Cited by 1
https://doi.org/10.1073/pnas.1812913115
Sr-induced dipole scatter in Ba_xSr_1–xTiO₃: Insights from a transferable-bond valence-based interatomic potential

Journal Article Wexler, Robert B. ; Qi, Yubo ; Rappe, Andrew M. - Physical Review B

In order to design next-generation ferroelectrics, a microscopic understanding of their macroscopic properties is critical. One means to achieve an atomistic description of ferroelectric and dielectric phenomena is classical molecular dynamics simulations. Previously, we have shown that interatomic potentials based on the bond valence molecular dynamics method can be used to study structural phase transitions, ferroelectric domain nucleation, and domain wall migration in several perovskite oxides and fixed-composition binary and ternary alloys. Most modern devices, however, use variable-composition perovskite oxide alloys such as Ba_xSr_1–xTiO₃ (BST). Here, we extend our bond valence approach to BST solid solutions and, in so doing,more »« less
https://doi.org/10.1103/physrevb.100.174109

Full Text Available
Giant Bulk Photovoltaic Effect in Vinylene-Linked Hybrid Heterocyclic Polymer

Journal Article Liu, Shi ; Zheng, Fan ; Rappe, Andrew M. - Journal of Physical Chemistry. C

The bulk photovoltaic effect refers to the generation of a steady photocurrent from a homogeneous noncentrosymmetric material. It offers an alternative to the traditional p–n junction-based photovoltaic mechanism to directly convert sunlight to electricity. In this work, we investigate the bulk photovoltaic effect in low-dimensional polar organic materials with first-principles density functional theory calculations and shift current theory. With a strategy designed to break the inversion symmetry along the polymer chain, we demonstrate that conjugated vinylene-linked hybrid heterocyclic polymers can produce a strong bulk photovoltaic response to light, outperforming benchmark inorganic materials. The high current density results from the delocalizedmore »« less
Cited by 10
https://doi.org/10.1021/acs.jpcc.7b00374

Full Text Available

Similar Records

Title: Upper limit on shift current generation in extended systems

Abstract

Citation Formats

Figures / Tables:

Generalized Gradient Approximation Made Simple journal, October 1996

Giant Bulk Photovoltaic Effect in Vinylene-Linked Hybrid Heterocyclic Polymer journal, March 2017

Theory of the bulk photovoltaic effect in pure crystals journal, May 1981

Concept of Quantum Geometry in Optoelectronic Processes in Solids: Application to Solar Cells journal, March 2017

Photoconductivity in ferroelectrics journal, January 1973

Maximally localized Wannier functions: Theory and applications journal, October 2012

Design principles for shift current photovoltaics journal, January 2017

Giant anisotropic nonlinear optical response in transition metal monopnictide Weyl semimetals journal, December 2016

Combining Very Large Quadratic and Cubic Nonlinear Optical Responses in Extended, Tris-Chelate Metallochromophores with Six π-Conjugated Pyridinium Substituents journal, March 2010

Predicted bulk photovoltaic effect in hydrogenated Zintl compounds journal, January 2018

Photovoltaics with Ferroelectrics: Current Status and Beyond journal, May 2016

Surface Space-Charge Layers in Barium Titanate journal, May 1956

Second-order optical response in semiconductors journal, February 2000

Sum rules and scaling in nonlinear optics journal, August 2013

Anomalous photovoltage in BaTiO 3 journal, January 1976

Nonlinear optical susceptibilities of semiconductors: Results with a length-gauge analysis journal, November 1995

Maximally localized generalized Wannier functions for composite energy bands journal, November 1997

Commentary: The Materials Project: A materials genome approach to accelerating materials innovation journal, July 2013

Ferroelectric photovoltaics journal, March 2010

First-principles calculation of the bulk photovoltaic effect in the polar compounds LiAsS2, LiAsSe2, and NaAsSe2 journal, November 2014

Physical Limits on Electronic Nonlinear Molecular Susceptibilities journal, August 2000

First Principles Calculation of the Shift Current Photovoltaic Effect in Ferroelectrics journal, September 2012

Pushing the hyperpolarizability to the limit journal, January 2006

Topological nature of nonlinear optical effects in solids journal, May 2016

Excited state absorption: a key phenomenon for the improvement of biphotonic based optical limiting at telecommunication wavelengths journal, January 2012

Arising applications of ferroelectric materials in photovoltaic devices journal, January 2014

Quantitative relationship between polarization differences and the zone-averaged shift photocurrent journal, August 2017

Surface properties probed by second-harmonic and sum-frequency generation journal, February 1989

Large Bulk Photovoltaic Effect and Spontaneous Polarization of Single-Layer Monochalcogenides journal, August 2017

Shift current bulk photovoltaic effect in polar materials—hybrid and oxide perovskites and beyond journal, August 2016

Maximizing the Hyperpolarizability of One-Dimensional Systems journal, September 2010

Effect of wavefunction delocalization on shift current generation journal, January 2019

Enhancement of the Bulk Photovoltaic Effect in Topological Insulators journal, June 2016

Optimized pseudopotentials journal, January 1990

Modulated Conjugation as a Means of Improving the Intrinsic Hyperpolarizability journal, April 2009

Ab initio calculation of the shift photocurrent by Wannier interpolation journal, June 2018

The photogalvanic effect in media lacking a center of symmetry journal, March 1980

Calculation of second-order optical response in semiconductors journal, April 1996

Maximizing the hyperpolarizability of one-dimensional systems text, January 2010

Maximally localized Wannier functions: Theory and applications text, January 2011

First principles calculations of the Shift Current Bulk Photovoltaic Effect in Ferroelectrics text, January 2012

Enhancement of bulk photovoltaic effect in topological insulators text, January 2015

Giant anisotropic nonlinear optical response in transition metal monopnictide Weyl semimetals text, January 2016

Quantitative relationship between polarization differences and the zone-averaged shift photocurrent text, January 2017

Predicted bulk photovoltaic effect in hydrogenated Zintl compounds text, January 2017

Ab initio calculation of the shift photocurrent by Wannier interpolation text, January 2018

Pushing the hyperpolarizability to the limit text, January 2006

Large Bulk Piezophotovoltaic Effect of Monolayer 2 H -MoS 2 journal, January 2021

Recent progress in the theory of bulk photovoltaic effect journal, March 2023

Two-dimensional Materials with Giant Optical Nonlinearities Near the Theoretical Upper Limit text, January 2020

Generalized Gradient Approximation Made Simple
journal, October 1996

Giant Bulk Photovoltaic Effect in Vinylene-Linked Hybrid Heterocyclic Polymer
journal, March 2017

Theory of the bulk photovoltaic effect in pure crystals
journal, May 1981

Concept of Quantum Geometry in Optoelectronic Processes in Solids: Application to Solar Cells
journal, March 2017

Photoconductivity in ferroelectrics
journal, January 1973

Maximally localized Wannier functions: Theory and applications
journal, October 2012

Design principles for shift current photovoltaics
journal, January 2017

Giant anisotropic nonlinear optical response in transition metal monopnictide Weyl semimetals
journal, December 2016

Combining Very Large Quadratic and Cubic Nonlinear Optical Responses in Extended, Tris-Chelate Metallochromophores with Six π-Conjugated Pyridinium Substituents
journal, March 2010

Predicted bulk photovoltaic effect in hydrogenated Zintl compounds
journal, January 2018

Photovoltaics with Ferroelectrics: Current Status and Beyond
journal, May 2016

Surface Space-Charge Layers in Barium Titanate
journal, May 1956

Second-order optical response in semiconductors
journal, February 2000

Sum rules and scaling in nonlinear optics
journal, August 2013

Anomalous photovoltage in BaTiO ₃
journal, January 1976

Nonlinear optical susceptibilities of semiconductors: Results with a length-gauge analysis
journal, November 1995

Maximally localized generalized Wannier functions for composite energy bands
journal, November 1997

Commentary: The Materials Project: A materials genome approach to accelerating materials innovation
journal, July 2013

Ferroelectric photovoltaics
journal, March 2010

First-principles calculation of the bulk photovoltaic effect in the polar compounds LiAsS2, LiAsSe2, and NaAsSe2
journal, November 2014

Physical Limits on Electronic Nonlinear Molecular Susceptibilities
journal, August 2000

First Principles Calculation of the Shift Current Photovoltaic Effect in Ferroelectrics
journal, September 2012

Pushing the hyperpolarizability to the limit
journal, January 2006

Topological nature of nonlinear optical effects in solids
journal, May 2016

Excited state absorption: a key phenomenon for the improvement of biphotonic based optical limiting at telecommunication wavelengths
journal, January 2012

Arising applications of ferroelectric materials in photovoltaic devices
journal, January 2014

Quantitative relationship between polarization differences and the zone-averaged shift photocurrent
journal, August 2017

Surface properties probed by second-harmonic and sum-frequency generation
journal, February 1989

Large Bulk Photovoltaic Effect and Spontaneous Polarization of Single-Layer Monochalcogenides
journal, August 2017

Shift current bulk photovoltaic effect in polar materials—hybrid and oxide perovskites and beyond
journal, August 2016

Maximizing the Hyperpolarizability of One-Dimensional Systems
journal, September 2010

Effect of wavefunction delocalization on shift current generation
journal, January 2019

Enhancement of the Bulk Photovoltaic Effect in Topological Insulators
journal, June 2016

Optimized pseudopotentials
journal, January 1990

Modulated Conjugation as a Means of Improving the Intrinsic Hyperpolarizability
journal, April 2009

Ab initio calculation of the shift photocurrent by Wannier interpolation
journal, June 2018

The photogalvanic effect in media lacking a center of symmetry
journal, March 1980

Calculation of second-order optical response in semiconductors
journal, April 1996

Maximizing the hyperpolarizability of one-dimensional systems
text, January 2010

Maximally localized Wannier functions: Theory and applications
text, January 2011

First principles calculations of the Shift Current Bulk Photovoltaic Effect in Ferroelectrics
text, January 2012

Enhancement of bulk photovoltaic effect in topological insulators
text, January 2015

Giant anisotropic nonlinear optical response in transition metal monopnictide Weyl semimetals
text, January 2016

Quantitative relationship between polarization differences and the zone-averaged shift photocurrent
text, January 2017

Predicted bulk photovoltaic effect in hydrogenated Zintl compounds
text, January 2017

Ab initio calculation of the shift photocurrent by Wannier interpolation
text, January 2018

Pushing the hyperpolarizability to the limit
text, January 2006

Large Bulk Piezophotovoltaic Effect of Monolayer 2 H -MoS ₂
journal, January 2021

Recent progress in the theory of bulk photovoltaic effect
journal, March 2023

Two-dimensional Materials with Giant Optical Nonlinearities Near the Theoretical Upper Limit
text, January 2020