Calculated optical absorption of different perovskite phases

Castelli, Ivano E.; Thygesen, Kristian S.; Jacobsen, Karsten W.

doi:10.1039/C5TA01586C

Title: Calculated optical absorption of different perovskite phases

Journal Article · Thu Jan 01 00:00:00 EST 2015 · Journal of Materials Chemistry. A

DOI:https://doi.org/10.1039/C5TA01586C· OSTI ID:1386089

Castelli, Ivano E. ^[1]; Thygesen, Kristian S. ^[1]; Jacobsen, Karsten W. ^[1]

Center for Atomic-scale Materials Design; Department of Physics; Technical University of Denmark; DK 2800, Kongens Lyngby; Denmark

We present calculations of the optical properties of a set of around 80 oxides, oxynitrides, and organometal halide cubic and layered perovskites (Ruddlesden–Popper and Dion–Jacobson phases) with a bandgap in the visible part of the solar spectrum.

Cite

Export

Save

Research Organization:: Energy Frontier Research Centers (EFRC) (United States). Center on Nanostructuring for Efficient Energy Conversion (CNEEC)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

DOE Contract Number:: SC0001060

OSTI ID:: 1386089

Journal Information:: Journal of Materials Chemistry. A, Vol. 3, Issue 23; Related Information: CNEEC partners with Stanford University (lead); Carnegie Institution at Stanford; Technical University of Denmark; ISSN 2050-7488

Publisher:: Royal Society of Chemistry

Country of Publication:: United States

Language:: English

References (28)

In silico screening of carbon-capture materials Lin, Li-Chiang; Berger, Adam H.; Martin, Richard L. Nature Materials, Vol. 11, Issue 7 https://doi.org/10.1038/nmat3336	journal	May 2012
Ab initio investigation of hybrid organic-inorganic perovskites based on tin halides Borriello, Ivo; Cantele, Giovanni; Ninno, Domenico Physical Review B, Vol. 77, Issue 23, Article No. 235214 https://doi.org/10.1103/PhysRevB.77.235214	journal	June 2008
Bandgap calculations and trends of organometal halide perovskites Castelli, Ivano E.; García-Lastra, Juan María; Thygesen, Kristian S. APL Materials, Vol. 2, Issue 8 https://doi.org/10.1063/1.4893495	journal	August 2014
The Harvard Clean Energy Project: Large-Scale Computational Screening and Design of Organic Photovoltaics on the World Community Grid Hachmann, Johannes; Olivares-Amaya, Roberto; Atahan-Evrenk, Sule The Journal of Physical Chemistry Letters, Vol. 2, Issue 17 https://doi.org/10.1021/jz200866s	journal	August 2011
Limiting efficiency of silicon solar cells Tiedje, T.; Yablonovitch, E.; Cody, G.D. IEEE Transactions on Electron Devices, Vol. 31, Issue 5, p. 711-716 https://doi.org/10.1109/T-ED.1984.21594	journal	May 1984
All-solid-state dye-sensitized solar cells with high efficiency Chung, In; Lee, Byunghong; He, Jiaqing Nature, Vol. 485, Issue 7399, p. 486-489 https://doi.org/10.1038/nature11067	journal	May 2012
Recent progress of visible-light-driven heterogeneous photocatalysts for overall water splitting Yamasita, D. Solid State Ionics, Vol. 172, Issue 1-4 https://doi.org/10.1016/j.ssi.2004.04.033	journal	August 2004
Computational screening of functionalized zinc porphyrins for dye sensitized solar cells Ørnsø, Kristian B.; Garcia-Lastra, Juan M.; Thygesen, Kristian S. Physical Chemistry Chemical Physics, Vol. 15, Issue 44 https://doi.org/10.1039/c3cp54050b	journal	January 2013
Calculated Pourbaix Diagrams of Cubic Perovskites for Water Splitting: Stability Against Corrosion Castelli, Ivano E.; Thygesen, Kristian S.; Jacobsen, Karsten W. Topics in Catalysis, Vol. 57, Issue 1-4 https://doi.org/10.1007/s11244-013-0181-4	journal	October 2013
New Light-Harvesting Materials Using Accurate and Efficient Bandgap Calculations Castelli, Ivano E.; Hüser, Falco; Pandey, Mohnish Advanced Energy Materials, Vol. 5, Issue 2 https://doi.org/10.1002/aenm.201400915	journal	August 2014
Identification of Potential Photovoltaic Absorbers Based on First-Principles Spectroscopic Screening of Materials Yu, Liping; Zunger, Alex Physical Review Letters, Vol. 108, Issue 6 https://doi.org/10.1103/PhysRevLett.108.068701	journal	February 2012
Improved adsorption energetics within density-functional theory using revised Perdew-Burke-Ernzerhof functionals Hammer, B.; Hansen, L. B.; Nørskov, J. K. Physical Review B, Vol. 59, Issue 11 https://doi.org/10.1103/PhysRevB.59.7413	journal	March 1999
Identification of cathode materials for lithium batteries guided by first-principles calculations Ceder, G.; Chiang, Y. -M.; Sadoway, D. R. Nature, Vol. 392, Issue 6677 https://doi.org/10.1038/33647	journal	April 1998
Self-consistent approximation to the Kohn-Sham exchange potential Gritsenko, Oleg; van Leeuwen, Robert; van Lenthe, Erik Physical Review A, Vol. 51, Issue 3 https://doi.org/10.1103/PhysRevA.51.1944	journal	March 1995
Computational screening of perovskite metal oxides for optimal solar light capture Castelli, Ivano E.; Olsen, Thomas; Datta, Soumendu Energy Environ. Sci., Vol. 5, Issue 2 https://doi.org/10.1039/C1EE02717D	journal	January 2012
Designing rules and probabilistic weighting for fast materials discovery in the Perovskite structure Castelli, I. E.; Jacobsen, K. W. Modelling and Simulation in Materials Science and Engineering, Vol. 22, Issue 5 https://doi.org/10.1088/0965-0393/22/5/055007	journal	May 2014
Accurate Exchange-Correlation Potential for Silicon and Its Discontinuity on Addition of an Electron Godby, R. W.; Schlüter, M.; Sham, L. J. Physical Review Letters, Vol. 56, Issue 22 https://doi.org/10.1103/PhysRevLett.56.2415	journal	June 1986
2-Photon tandem device for water splitting: comparing photocathode first versus photoanode first designs Seger, Brian; Castelli, Ivano E.; Vesborg, Peter C. K. Energy Environ. Sci., Vol. 7, Issue 8 https://doi.org/10.1039/C4EE01335B	journal	January 2014
Perovskite Oxide for Solid Oxide Fuel Cells Ishihara, Tatsumi Fuel Cells and Hydrogen Energy https://doi.org/10.1007/978-0-387-77708-5	book	January 2009
Linear density response function in the projector augmented wave method: Applications to solids, surfaces, and interfaces Yan, Jun; Mortensen, Jens. J.; Jacobsen, Karsten W. Physical Review B, Vol. 83, Issue 24 https://doi.org/10.1103/PhysRevB.83.245122	journal	June 2011
Genetic-Algorithm Discovery of a Direct-Gap and Optically Allowed Superstructure from Indirect-Gap Si and Ge Semiconductors d’Avezac, Mayeul; Luo, Jun-Wei; Chanier, Thomas Physical Review Letters, Vol. 108, Issue 2 https://doi.org/10.1103/PhysRevLett.108.027401	journal	January 2012
Quasiparticle GW calculations for solids, molecules, and two-dimensional materials Hüser, Falco; Olsen, Thomas; Thygesen, Kristian S. Physical Review B, Vol. 87, Issue 23 https://doi.org/10.1103/PhysRevB.87.235132	journal	June 2013
Stability and bandgaps of layered perovskites for one- and two-photon water splitting Castelli, Ivano E.; García-Lastra, Juan María; Hüser, Falco New Journal of Physics, Vol. 15, Issue 10 https://doi.org/10.1088/1367-2630/15/10/105026	journal	October 2013
Hydrogen Production Using a Molybdenum Sulfide Catalyst on a Titanium-Protected n+p-Silicon Photocathode Seger, Brian; Laursen, Anders B.; Vesborg, Peter C. K. Angewandte Chemie International Edition, Vol. 51, Issue 36 https://doi.org/10.1002/anie.201203585	journal	August 2012
Real-space grid implementation of the projector augmented wave method Mortensen, J. J.; Hansen, L. B.; Jacobsen, K. W. Physical Review B, Vol. 71, Issue 3 https://doi.org/10.1103/PhysRevB.71.035109	journal	January 2005
Kohn-Sham potential with discontinuity for band gap materials Kuisma, M.; Ojanen, J.; Enkovaara, J. Physical Review B, Vol. 82, Issue 11 https://doi.org/10.1103/PhysRevB.82.115106	journal	September 2010
New cubic perovskites for one- and two-photon water splitting using the computational materials repository Castelli, Ivano E.; Landis, David D.; Thygesen, Kristian S. Energy & Environmental Science, Vol. 5, Issue 10 https://doi.org/10.1039/c2ee22341d	journal	January 2012
Lead Iodide Perovskite Sensitized All-Solid-State Submicron Thin Film Mesoscopic Solar Cell with Efficiency Exceeding 9% Kim, Hui-Seon; Lee, Chang-Ryul; Im, Jeong-Hyeok Scientific Reports, Vol. 2, Issue 1 https://doi.org/10.1038/srep00591	journal	August 2012

Similar Records

Structural analysis and characterization of layer perovskite oxynitrides made from Dion-Jacobson oxide precursors

Journal Article · Fri Jul 15 00:00:00 EDT 2005 · Journal of Solid State Chemistry · OSTI ID:1386089

Schottenfeld, Joshua A; Benesi, Alan J; Stephens, Peter W; +3 more

Charge carrier dynamics in two-dimensional hybrid perovskites: Dion–Jacobson vs. Ruddlesden–Popper phases

Journal Article · Thu Aug 27 00:00:00 EDT 2020 · Journal of Materials Chemistry. A · OSTI ID:1386089

Ghosh, Dibyajyoti; Acharya, Debdipto; Pedesseau, Laurent; +4 more

Interlayer Triplet Energy Transfer in Dion-Jacobson 2D Perovskites Containing Naphthalene Diammonium Cations

Conference · Mon Sep 27 00:00:00 EDT 2021 · OSTI ID:1386089

Lin, YunHui (Lisa); Johnson, Justin C.

Related Subjects

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

Title: Calculated optical absorption of different perovskite phases

Citation Formats

References (28)

Similar Records

Related Subjects