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Title: Calculated optical absorption of different perovskite phases

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Publication Date:
Research Org.:
Energy Frontier Research Centers (EFRC) (United States). Center on Nanostructuring for Efficient Energy Conversion (CNEEC)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
DOE Contract Number:  
Resource Type:
Journal Article
Journal Name:
Journal of Materials Chemistry. A
Additional Journal Information:
Journal Volume: 3; Journal Issue: 23; Related Information: CNEEC partners with Stanford University (lead); Carnegie Institution at Stanford; Technical University of Denmark; Journal ID: ISSN 2050-7488
Royal Society of Chemistry
Country of Publication:
United States

Citation Formats

Castelli, Ivano E., Thygesen, Kristian S., and Jacobsen, Karsten W. Calculated optical absorption of different perovskite phases. United States: N. p., 2015. Web. doi:10.1039/c5ta01586c.
Castelli, Ivano E., Thygesen, Kristian S., & Jacobsen, Karsten W. Calculated optical absorption of different perovskite phases. United States. doi:10.1039/c5ta01586c.
Castelli, Ivano E., Thygesen, Kristian S., and Jacobsen, Karsten W. Thu . "Calculated optical absorption of different perovskite phases". United States. doi:10.1039/c5ta01586c.
title = {Calculated optical absorption of different perovskite phases},
author = {Castelli, Ivano E. and Thygesen, Kristian S. and Jacobsen, Karsten W.},
abstractNote = {},
doi = {10.1039/c5ta01586c},
journal = {Journal of Materials Chemistry. A},
issn = {2050-7488},
number = 23,
volume = 3,
place = {United States},
year = {2015},
month = {1}

Works referenced in this record:

In silico screening of carbon-capture materials
journal, May 2012

  • Lin, Li-Chiang; Berger, Adam H.; Martin, Richard L.
  • Nature Materials, Vol. 11, Issue 7
  • DOI: 10.1038/nmat3336

Combined experimental and theoretical investigation of optical, structural, and electronic properties of C H 3 N H 3 Sn X 3 thin films ( X = Cl , Br )
journal, January 2008

Ab initio investigation of hybrid organic-inorganic perovskites based on tin halides
journal, June 2008

  • Borriello, Ivo; Cantele, Giovanni; Ninno, Domenico
  • Physical Review B, Vol. 77, Issue 23, Article No. 235214
  • DOI: 10.1103/PhysRevB.77.235214

Bandgap calculations and trends of organometal halide perovskites
journal, August 2014

  • Castelli, Ivano E.; García-Lastra, Juan María; Thygesen, Kristian S.
  • APL Materials, Vol. 2, Issue 8
  • DOI: 10.1063/1.4893495

The Harvard Clean Energy Project: Large-Scale Computational Screening and Design of Organic Photovoltaics on the World Community Grid
journal, August 2011

  • Hachmann, Johannes; Olivares-Amaya, Roberto; Atahan-Evrenk, Sule
  • The Journal of Physical Chemistry Letters, Vol. 2, Issue 17
  • DOI: 10.1021/jz200866s

Limiting efficiency of silicon solar cells
journal, May 1984

  • Tiedje, T.; Yablonovitch, E.; Cody, G.D.
  • IEEE Transactions on Electron Devices, Vol. 31, Issue 5, p. 711-716
  • DOI: 10.1109/T-ED.1984.21594

All-solid-state dye-sensitized solar cells with high efficiency
journal, May 2012

  • Chung, In; Lee, Byunghong; He, Jiaqing
  • Nature, Vol. 485, Issue 7399, p. 486-489
  • DOI: 10.1038/nature11067

Recent progress of visible-light-driven heterogeneous photocatalysts for overall water splitting
journal, August 2004

Computational screening of functionalized zinc porphyrins for dye sensitized solar cells
journal, January 2013

  • Ørnsø, Kristian B.; Garcia-Lastra, Juan M.; Thygesen, Kristian S.
  • Physical Chemistry Chemical Physics, Vol. 15, Issue 44
  • DOI: 10.1039/c3cp54050b

Calculated Pourbaix Diagrams of Cubic Perovskites for Water Splitting: Stability Against Corrosion
journal, October 2013

  • Castelli, Ivano E.; Thygesen, Kristian S.; Jacobsen, Karsten W.
  • Topics in Catalysis, Vol. 57, Issue 1-4
  • DOI: 10.1007/s11244-013-0181-4

New Light-Harvesting Materials Using Accurate and Efficient Bandgap Calculations
journal, August 2014

  • Castelli, Ivano E.; Hüser, Falco; Pandey, Mohnish
  • Advanced Energy Materials, Vol. 5, Issue 2
  • DOI: 10.1002/aenm.201400915

Identification of Potential Photovoltaic Absorbers Based on First-Principles Spectroscopic Screening of Materials
journal, February 2012

Improved adsorption energetics within density-functional theory using revised Perdew-Burke-Ernzerhof functionals
journal, March 1999

Identification of cathode materials for lithium batteries guided by first-principles calculations
journal, April 1998

  • Ceder, G.; Chiang, Y. -M.; Sadoway, D. R.
  • Nature, Vol. 392, Issue 6677
  • DOI: 10.1038/33647

Self-consistent approximation to the Kohn-Sham exchange potential
journal, March 1995

  • Gritsenko, Oleg; van Leeuwen, Robert; van Lenthe, Erik
  • Physical Review A, Vol. 51, Issue 3
  • DOI: 10.1103/PhysRevA.51.1944

Computational screening of perovskite metal oxides for optimal solar light capture
journal, January 2012

  • Castelli, Ivano E.; Olsen, Thomas; Datta, Soumendu
  • Energy Environ. Sci., Vol. 5, Issue 2
  • DOI: 10.1039/C1EE02717D

Designing rules and probabilistic weighting for fast materials discovery in the Perovskite structure
journal, May 2014

  • Castelli, I. E.; Jacobsen, K. W.
  • Modelling and Simulation in Materials Science and Engineering, Vol. 22, Issue 5
  • DOI: 10.1088/0965-0393/22/5/055007

Accurate Exchange-Correlation Potential for Silicon and Its Discontinuity on Addition of an Electron
journal, June 1986

2-Photon tandem device for water splitting: comparing photocathode first versus photoanode first designs
journal, January 2014

  • Seger, Brian; Castelli, Ivano E.; Vesborg, Peter C. K.
  • Energy Environ. Sci., Vol. 7, Issue 8
  • DOI: 10.1039/C4EE01335B

Linear density response function in the projector augmented wave method: Applications to solids, surfaces, and interfaces
journal, June 2011

Genetic-Algorithm Discovery of a Direct-Gap and Optically Allowed Superstructure from Indirect-Gap Si and Ge Semiconductors
journal, January 2012

Quasiparticle GW calculations for solids, molecules, and two-dimensional materials
journal, June 2013

Stability and bandgaps of layered perovskites for one- and two-photon water splitting
journal, October 2013

Hydrogen Production Using a Molybdenum Sulfide Catalyst on a Titanium-Protected n+p-Silicon Photocathode
journal, August 2012

  • Seger, Brian; Laursen, Anders B.; Vesborg, Peter C. K.
  • Angewandte Chemie International Edition, Vol. 51, Issue 36
  • DOI: 10.1002/anie.201203585

Real-space grid implementation of the projector augmented wave method
journal, January 2005

Kohn-Sham potential with discontinuity for band gap materials
journal, September 2010

New cubic perovskites for one- and two-photon water splitting using the computational materials repository
journal, January 2012

  • Castelli, Ivano E.; Landis, David D.; Thygesen, Kristian S.
  • Energy & Environmental Science, Vol. 5, Issue 10
  • DOI: 10.1039/c2ee22341d