One of our overarching aims is to design entirely new materials atom-by-atom. Some recent successes include the ex-novo design of four new double perovskites, namely Cs2BiAgCl6, Cs2BiAgBr6, Cs2InAgCl6, and Ba2AgIO6. Among these new compounds, Cs2InAgCl6 is currently being investigated for applications in white-light emitters. Below are some of our key publications in this area

Oxide analogs of halide perovskites and the new semiconductor Ba2AgIO6

George Volonakis; Nobuya Sakai; Henry J Snaith; Feliciano Giustino

Oxide analogs of halide perovskites and the new semiconductor Ba2AgIO6 Journal Article

In: The Journal of Physical Chemistry Letters, vol. 10, no. 8, pp. 1722-1728, 2019.

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Surface properties of lead-free halide double perovskites: Possible visible-light photo-catalysts for water splitting

George Volonakis; Feliciano Giustino

Surface properties of lead-free halide double perovskites: Possible visible-light photo-catalysts for water splitting Journal Article

In: Applied Physics Letters, vol. 112, no. 24, pp. 243901, 2018.

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The geometric blueprint of perovskites

Marina R Filip; Feliciano Giustino

The geometric blueprint of perovskites Journal Article

In: Proceedings of the National Academy of Sciences, vol. 115, no. 21, pp. 5397–5402, 2018, ISSN: 0027-8424.

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Phase diagrams and stability of lead-free halide double perovskites Cs2BB′X6: B = Sb and Bi, B′ = Cu, Ag, and Au, and X = Cl, Br, and I

Marina R Filip; Xinlei Liu; Anna Miglio; Geoffroy Hautier; Feliciano Giustino

Phase diagrams and stability of lead-free halide double perovskites Cs2BB′X6: B = Sb and Bi, B′ = Cu, Ag, and Au, and X = Cl, Br, and I Journal Article

In: The Journal of Physical Chemistry C, vol. 122, no. 1, pp. 158-170, 2018.

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Route to stable kead-free double perovskites with the electronic structure of CH3NH3PbI3: A case for mixed-cation [Cs/CH3NH3/CH(NH2)2]2InBiBr6

George Volonakis; Amir Abbas Haghighirad; Henry J Snaith; Feliciano Giustino

Route to stable kead-free double perovskites with the electronic structure of CH3NH3PbI3: A case for mixed-cation [Cs/CH3NH3/CH(NH2)2]2InBiBr6 Journal Article

In: The Journal of Physical Chemistry Letters, vol. 8, no. 16, pp. 3917-3924, 2017.

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Cs2InAgCl6: A new lead-free halide double perovskite with direct band gap

George Volonakis; Amir Abbas Haghighirad; Rebecca L Milot; Weng H Sio; Marina R Filip; Bernard Wenger; Michael B Johnston; Laura M Herz; Henry J Snaith; Feliciano Giustino

Cs2InAgCl6: A new lead-free halide double perovskite with direct band gap Journal Article

In: The Journal of Physical Chemistry Letters, vol. 8, no. 4, pp. 772-778, 2017.

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Toward lead-free perovskite solar cells

Feliciano Giustino; Henry J Snaith

Toward lead-free perovskite solar cells Journal Article

In: ACS Energy Letters, vol. 1, no. 6, pp. 1233-1240, 2016.

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Band gaps of the lead-free halide double perovskites Cs2BiAgCl6 and Cs2BiAgBr6 from theory and experiment

Marina R Filip; Samuel Hillman; Amir Abbas Haghighirad; Henry J Snaith; Feliciano Giustino

Band gaps of the lead-free halide double perovskites Cs2BiAgCl6 and Cs2BiAgBr6 from theory and experiment Journal Article

In: The Journal of Physical Chemistry Letters, vol. 7, no. 13, pp. 2579-2585, 2016.

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Lead-free halide double perovskites via heterovalent substitution of noble metals

George Volonakis; Marina R Filip; Amir Abbas Haghighirad; Nobuya Sakai; Bernard Wenger; Henry J Snaith; Feliciano Giustino

Lead-free halide double perovskites via heterovalent substitution of noble metals Journal Article

In: The Journal of Physical Chemistry Letters, vol. 7, no. 7, pp. 1254-1259, 2016.

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