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

Brehm, John A.; Young, Steve M.; Zheng, Fan; Rappe, Andrew M.

doi:10.1063/1.4901433

Title: First-principles calculation of the bulk photovoltaic effect in the polar compounds LiAsS2, LiAsSe2, and NaAsSe2

Journal Article · Tue Nov 25 00:00:00 EST 2014 · The Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4901433· OSTI ID:1224321

^[1]; Young, Steve M. ^[1]; Zheng, Fan ^[1]; Rappe, Andrew M. ^[1]

The Makineni Theoretical Laboratories, Department of Chemistry, University of Pennsylvania, 231 S. 34th Street, Philadelphia, Pennsylvania 19104-6323, USA

View Accepted Manuscript (Publisher)

Cite

Export

Save

Sponsoring Organization:: USDOE

Grant/Contract Number:: FG02-07ER46431

OSTI ID:: 1224321

Journal Information:: The Journal of Chemical Physics, Journal Name: The Journal of Chemical Physics Vol. 141 Journal Issue: 20; ISSN 0021-9606

Publisher:: American Institute of PhysicsCopyright Statement

Country of Publication:: United States

Language:: English

Citation Metrics:

Cited by: 32 works

Citation information provided by
Web of Science

References (22)

High‐voltage bulk photovoltaic effect and the photorefractive process in LiNbO ₃ Glass, A. M.; von der Linde, D.; Negran, T. J. Applied Physics Letters, Vol. 25, Issue 4 https://doi.org/10.1063/1.1655453	journal	August 1974
Theory of the bulk photovoltaic effect in pure crystals von Baltz, Ralph; Kraut, Wolfgang Physical Review B, Vol. 23, Issue 10 https://doi.org/10.1103/PhysRevB.23.5590	journal	May 1981
Photovoltaic effect in multiphase Bi-Mn-O thin films Chakrabartty, J. P.; Nechache, R.; Harnagea, C. Optics Express, Vol. 22, Issue S1 https://doi.org/10.1364/OE.22.000A80	journal	December 2013
New developments in the Inorganic Crystal Structure Database (ICSD): accessibility in support of materials research and design Belsky, Alec; Hellenbrandt, Mariette; Karen, Vicky Lynn Acta Crystallographica Section B Structural Science, Vol. 58, Issue 3 https://doi.org/10.1107/S0108768102006948	journal	May 2002
Optically Induced Change of Refractive Indices in LiNbO ₃ and LiTaO ₃ Chen, F. S. Journal of Applied Physics, Vol. 40, Issue 8 https://doi.org/10.1063/1.1658195	journal	July 1969
Perovskite oxides for visible-light-absorbing ferroelectric and photovoltaic materials Grinberg, Ilya; West, D. Vincent; Torres, Maria Nature, Vol. 503, Issue 7477, p. 509-512 https://doi.org/10.1038/nature12622	journal	November 2013
Photovoltaic properties of Bi2FeCrO6 epitaxial thin films Nechache, R.; Harnagea, C.; Licoccia, S. Applied Physics Letters, Vol. 98, Issue 20 https://doi.org/10.1063/1.3590270	journal	May 2011
First Principles Calculation of the Shift Current Photovoltaic Effect in Ferroelectrics Young, Steve M.; Rappe, Andrew M. Physical Review Letters, Vol. 109, Issue 11, Article No. 116601 https://doi.org/10.1103/PhysRevLett.109.116601	journal	September 2012
Switchable Ferroelectric Diode and Photovoltaic Effect in BiFeO ₃ Choi, T.; Lee, S.; Choi, Y. J. Science, Vol. 324, Issue 5923 https://doi.org/10.1126/science.1168636	journal	February 2009
Bulk Photovoltaic Effect at Visible Wavelength in Epitaxial Ferroelectric BiFeO ₃ Thin Films Ji, Wei; Yao, Kui; Liang, Yung C. Advanced Materials, Vol. 22, Issue 15 https://doi.org/10.1002/adma.200902985	journal	April 2010
Role of domain walls in the abnormal photovoltaic effect in BiFeO3 Bhatnagar, Akash; Roy Chaudhuri, Ayan; Heon Kim, Young Nature Communications, Vol. 4, Issue 1 https://doi.org/10.1038/ncomms3835	journal	November 2013
Soluble Semiconductors AAsSe ₂ (A = Li, Na) with a Direct-Band-Gap and Strong Second Harmonic Generation: A Combined Experimental and Theoretical Study Bera, Tarun K.; Jang, Joon I.; Song, Jung-Hwan Journal of the American Chemical Society, Vol. 132, Issue 10 https://doi.org/10.1021/ja9094846	journal	March 2010
QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials Giannozzi, Paolo; Baroni, Stefano; Bonini, Nicola Journal of Physics: Condensed Matter, Vol. 21, Issue 39, Article No. 395502 https://doi.org/10.1088/0953-8984/21/39/395502	journal	September 2009
Above-bandgap voltages from ferroelectric photovoltaic devices Yang, S. Y.; Seidel, J.; Byrnes, S. J. Nature Nanotechnology, Vol. 5, Issue 2 https://doi.org/10.1038/nnano.2009.451	journal	January 2010
Bulk photovoltaic effect in a BiFeO ₃ thin film on a SrTiO ₃ substrate Nakashima, Seiji; Uchida, Tomohisa; Nakayama, Daichi Japanese Journal of Applied Physics, Vol. 53, Issue 9S https://doi.org/10.7567/JJAP.53.09PA16	journal	September 2014
Anomalous photovoltage in BaTiO ₃ Koch, W. T. H.; Munser, R.; Ruppel, W. Ferroelectrics, Vol. 13, Issue 1 https://doi.org/10.1080/00150197608236596	journal	January 1976
Tip-enhanced photovoltaic effects in bismuth ferrite Alexe, Marin; Hesse, Dietrich Nature Communications, Vol. 2, Issue 1 https://doi.org/10.1038/ncomms1261	journal	March 2011
Photoconductivity in BiFeO3 thin films Basu, S. R.; Martin, L. W.; Chu, Y. H. Applied Physics Letters, Vol. 92, Issue 9 https://doi.org/10.1063/1.2887908	journal	March 2008
Optimized pseudopotentials Rappe, Andrew M.; Rabe, Karin M.; Kaxiras, Efthimios Physical Review B, Vol. 41, Issue 2 https://doi.org/10.1103/PhysRevB.41.1227	journal	January 1990
Epitaxial BiFeO₃ Multiferroic Thin Film Heterostructures Wang, J.; Neaton, J. B.; Zheng, H. Science, Vol. 299, Issue 5613, p. 1719-1722 https://doi.org/10.1126/science.1080615	journal	March 2003
Evidence of bulk photovoltaic effect and large tensor coefficient in ferroelectric BiFeO $_{3}$ thin films Ji, Wei; Yao, Kui; Liang, Yung C. Physical Review B, Vol. 84, Issue 9 https://doi.org/10.1103/PhysRevB.84.094115	journal	September 2011
First-Principles Calculation of the Bulk Photovoltaic Effect in Bismuth Ferrite Young, Steve M.; Zheng, Fan; Rappe, Andrew M. Physical Review Letters, Vol. 109, Issue 23 https://doi.org/10.1103/PhysRevLett.109.236601	journal	December 2012

Similar Records

First-Principles Calculation of the Bulk Photovoltaic Effect in CH₃NH₃PbI₃ and CH₃NH₃PbI_3–xCl_x

Journal Article · Tue Nov 25 00:00:00 EST 2014 · Journal of Physical Chemistry Letters · OSTI ID:1224321

Zheng, Fan; Takenaka, Hiroyuki; Wang, Fenggong; +2 more

First-principles calculation of the bulk photovoltaic effect in

{KNbO}_{3}

and (K,Ba)(Ni,Nb)

O_{3 - δ}

Journal Article · Tue Apr 21 00:00:00 EDT 2015 · Physical Review. B, Condensed Matter and Materials Physics · OSTI ID:1224321

Wang, Fenggong; Rappe, Andrew M.

First-Principles Materials Design of High-Performing Bulk Photovoltaics with the

Li Nb O_{3}

Structure

Journal Article · Wed Nov 18 00:00:00 EST 2015 · Physical Review Applied · OSTI ID:1224321

Young, Steve M.; Zheng, Fan; Rappe, Andrew M.

Title: First-principles calculation of the bulk photovoltaic effect in the polar compounds LiAsS2, LiAsSe2, and NaAsSe2

Citation Formats

References (22)

Similar Records

Related Subjects