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. |