skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Calculated optical absorption of different perovskite phases

; ;
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
catalysis (heterogeneous), solar (fuels), photosynthesis (natural and artificial), bio-inspired, electrodes - solar, defects, charge transport, materials and chemistry by design, synthesis (novel materials)

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