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 Journal Article
The Journal of Physical Chemistry Letters, 10 (8), pp. 1722-1728, 2019.
Surface properties of lead-free halide double perovskites: Possible visible-light photo-catalysts for water splitting Journal Article
Applied Physics Letters, 112 (24), pp. 243901, 2018.
The geometric blueprint of perovskites Journal Article
Proceedings of the National Academy of Sciences, 115 (21), pp. 5397–5402, 2018, ISSN: 0027-8424.
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
The Journal of Physical Chemistry C, 122 (1), pp. 158-170, 2018.
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
The Journal of Physical Chemistry Letters, 8 (16), pp. 3917-3924, 2017.
Cs2InAgCl6: A new lead-free halide double perovskite with direct band gap Journal Article
The Journal of Physical Chemistry Letters, 8 (4), pp. 772-778, 2017.
Toward lead-free perovskite solar cells Journal Article
ACS Energy Letters, 1 (6), pp. 1233-1240, 2016.
Band gaps of the lead-free halide double perovskites Cs2BiAgCl6 and Cs2BiAgBr6 from theory and experiment Journal Article
The Journal of Physical Chemistry Letters, 7 (13), pp. 2579-2585, 2016.
Lead-free halide double perovskites via heterovalent substitution of noble metals Journal Article
The Journal of Physical Chemistry Letters, 7 (7), pp. 1254-1259, 2016.