Materials discovery

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

	George Volonakis; Nobuya Sakai; Henry J Snaith; Feliciano Giustino Oxide analogs of halide perovskites and the new semiconductor Ba2AgIO6 Journal Article The Journal of Physical Chemistry Letters, 10 (8), pp. 1722-1728, 2019. BibTeX \| @article{doi:10.1021/acs.jpclett.9b00193, title = {Oxide analogs of halide perovskites and the new semiconductor Ba2AgIO6}, author = {George Volonakis and Nobuya Sakai and Henry J Snaith and Feliciano Giustino}, doi = {10.1021/acs.jpclett.9b00193}, year = {2019}, date = {2019-01-01}, journal = {The Journal of Physical Chemistry Letters}, volume = {10}, number = {8}, pages = {1722-1728}, keywords = {}, pubstate = {published}, tppubtype = {article} } Close
	George Volonakis; Feliciano Giustino 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. BibTeX \| @article{Volonakis2018b, title = {Surface properties of lead-free halide double perovskites: Possible visible-light photo-catalysts for water splitting}, author = {George Volonakis and Feliciano Giustino}, doi = {10.1063/1.5035274}, year = {2018}, date = {2018-01-01}, journal = {Applied Physics Letters}, volume = {112}, number = {24}, pages = {243901}, keywords = {}, pubstate = {published}, tppubtype = {article} } Close
	Marina R Filip; Feliciano Giustino The geometric blueprint of perovskites Journal Article Proceedings of the National Academy of Sciences, 115 (21), pp. 5397–5402, 2018, ISSN: 0027-8424. BibTeX \| @article{Filip2018, title = {The geometric blueprint of perovskites}, author = {Marina R Filip and Feliciano Giustino}, doi = {10.1073/pnas.1719179115}, issn = {0027-8424}, year = {2018}, date = {2018-01-01}, journal = {Proceedings of the National Academy of Sciences}, volume = {115}, number = {21}, pages = {5397--5402}, publisher = {National Academy of Sciences}, keywords = {}, pubstate = {published}, tppubtype = {article} } Close
	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 The Journal of Physical Chemistry C, 122 (1), pp. 158-170, 2018. BibTeX \| @article{Filip2018b, title = {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}, author = {Marina R Filip and Xinlei Liu and Anna Miglio and Geoffroy Hautier and Feliciano Giustino}, doi = {10.1021/acs.jpcc.7b10370}, year = {2018}, date = {2018-01-01}, journal = {The Journal of Physical Chemistry C}, volume = {122}, number = {1}, pages = {158-170}, keywords = {}, pubstate = {published}, tppubtype = {article} } Close
	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 The Journal of Physical Chemistry Letters, 8 (16), pp. 3917-3924, 2017. BibTeX \| @article{Volonakis2017, title = {Route to stable kead-free double perovskites with the electronic structure of CH3NH3PbI3: A case for mixed-cation [Cs/CH3NH3/CH(NH2)2]2InBiBr6}, author = {George Volonakis and Amir Abbas Haghighirad and Henry J Snaith and Feliciano Giustino}, doi = {10.1021/acs.jpclett.7b01584}, year = {2017}, date = {2017-01-01}, journal = {The Journal of Physical Chemistry Letters}, volume = {8}, number = {16}, pages = {3917-3924}, keywords = {}, pubstate = {published}, tppubtype = {article} } Close
	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 The Journal of Physical Chemistry Letters, 8 (4), pp. 772-778, 2017. BibTeX \| @article{Volonakis2017b, title = {Cs2InAgCl6: A new lead-free halide double perovskite with direct band gap}, author = {George Volonakis and Amir Abbas Haghighirad and Rebecca L Milot and Weng H Sio and Marina R Filip and Bernard Wenger and Michael B Johnston and Laura M Herz and Henry J Snaith and Feliciano Giustino}, doi = {10.1021/acs.jpclett.6b02682}, year = {2017}, date = {2017-01-01}, journal = {The Journal of Physical Chemistry Letters}, volume = {8}, number = {4}, pages = {772-778}, keywords = {}, pubstate = {published}, tppubtype = {article} } Close
	Feliciano Giustino; Henry J Snaith Toward lead-free perovskite solar cells Journal Article ACS Energy Letters, 1 (6), pp. 1233-1240, 2016. BibTeX \| @article{Giustino2016, title = {Toward lead-free perovskite solar cells}, author = {Feliciano Giustino and Henry J Snaith}, doi = {10.1021/acsenergylett.6b00499}, year = {2016}, date = {2016-01-01}, journal = {ACS Energy Letters}, volume = {1}, number = {6}, pages = {1233-1240}, keywords = {}, pubstate = {published}, tppubtype = {article} } Close
	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 The Journal of Physical Chemistry Letters, 7 (13), pp. 2579-2585, 2016. BibTeX \| @article{Filip2016, title = {Band gaps of the lead-free halide double perovskites Cs2BiAgCl6 and Cs2BiAgBr6 from theory and experiment}, author = {Marina R Filip and Samuel Hillman and Amir Abbas Haghighirad and Henry J Snaith and Feliciano Giustino}, doi = {10.1021/acs.jpclett.6b01041}, year = {2016}, date = {2016-01-01}, journal = {The Journal of Physical Chemistry Letters}, volume = {7}, number = {13}, pages = {2579-2585}, keywords = {}, pubstate = {published}, tppubtype = {article} } Close
	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 The Journal of Physical Chemistry Letters, 7 (7), pp. 1254-1259, 2016. BibTeX \| @article{Volonakis2016, title = {Lead-free halide double perovskites via heterovalent substitution of noble metals}, author = {George Volonakis and Marina R Filip and Amir Abbas Haghighirad and Nobuya Sakai and Bernard Wenger and Henry J Snaith and Feliciano Giustino}, doi = {10.1021/acs.jpclett.6b00376}, year = {2016}, date = {2016-01-01}, journal = {The Journal of Physical Chemistry Letters}, volume = {7}, number = {7}, pages = {1254-1259}, keywords = {}, pubstate = {published}, tppubtype = {article} } Close

	George Volonakis; Nobuya Sakai; Henry J Snaith; Feliciano Giustino Oxide analogs of halide perovskites and the new semiconductor Ba2AgIO6 Journal Article The Journal of Physical Chemistry Letters, 10 (8), pp. 1722-1728, 2019. BibTeX \| @article{doi:10.1021/acs.jpclett.9b00193, title = {Oxide analogs of halide perovskites and the new semiconductor Ba2AgIO6}, author = {George Volonakis and Nobuya Sakai and Henry J Snaith and Feliciano Giustino}, doi = {10.1021/acs.jpclett.9b00193}, year = {2019}, date = {2019-01-01}, journal = {The Journal of Physical Chemistry Letters}, volume = {10}, number = {8}, pages = {1722-1728}, keywords = {}, pubstate = {published}, tppubtype = {article} } Close
	George Volonakis; Feliciano Giustino 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. BibTeX \| @article{Volonakis2018b, title = {Surface properties of lead-free halide double perovskites: Possible visible-light photo-catalysts for water splitting}, author = {George Volonakis and Feliciano Giustino}, doi = {10.1063/1.5035274}, year = {2018}, date = {2018-01-01}, journal = {Applied Physics Letters}, volume = {112}, number = {24}, pages = {243901}, keywords = {}, pubstate = {published}, tppubtype = {article} } Close
	Marina R Filip; Feliciano Giustino The geometric blueprint of perovskites Journal Article Proceedings of the National Academy of Sciences, 115 (21), pp. 5397–5402, 2018, ISSN: 0027-8424. BibTeX \| @article{Filip2018, title = {The geometric blueprint of perovskites}, author = {Marina R Filip and Feliciano Giustino}, doi = {10.1073/pnas.1719179115}, issn = {0027-8424}, year = {2018}, date = {2018-01-01}, journal = {Proceedings of the National Academy of Sciences}, volume = {115}, number = {21}, pages = {5397--5402}, publisher = {National Academy of Sciences}, keywords = {}, pubstate = {published}, tppubtype = {article} } Close
	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 The Journal of Physical Chemistry C, 122 (1), pp. 158-170, 2018. BibTeX \| @article{Filip2018b, title = {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}, author = {Marina R Filip and Xinlei Liu and Anna Miglio and Geoffroy Hautier and Feliciano Giustino}, doi = {10.1021/acs.jpcc.7b10370}, year = {2018}, date = {2018-01-01}, journal = {The Journal of Physical Chemistry C}, volume = {122}, number = {1}, pages = {158-170}, keywords = {}, pubstate = {published}, tppubtype = {article} } Close
	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 The Journal of Physical Chemistry Letters, 8 (16), pp. 3917-3924, 2017. BibTeX \| @article{Volonakis2017, title = {Route to stable kead-free double perovskites with the electronic structure of CH3NH3PbI3: A case for mixed-cation [Cs/CH3NH3/CH(NH2)2]2InBiBr6}, author = {George Volonakis and Amir Abbas Haghighirad and Henry J Snaith and Feliciano Giustino}, doi = {10.1021/acs.jpclett.7b01584}, year = {2017}, date = {2017-01-01}, journal = {The Journal of Physical Chemistry Letters}, volume = {8}, number = {16}, pages = {3917-3924}, keywords = {}, pubstate = {published}, tppubtype = {article} } Close
	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 The Journal of Physical Chemistry Letters, 8 (4), pp. 772-778, 2017. BibTeX \| @article{Volonakis2017b, title = {Cs2InAgCl6: A new lead-free halide double perovskite with direct band gap}, author = {George Volonakis and Amir Abbas Haghighirad and Rebecca L Milot and Weng H Sio and Marina R Filip and Bernard Wenger and Michael B Johnston and Laura M Herz and Henry J Snaith and Feliciano Giustino}, doi = {10.1021/acs.jpclett.6b02682}, year = {2017}, date = {2017-01-01}, journal = {The Journal of Physical Chemistry Letters}, volume = {8}, number = {4}, pages = {772-778}, keywords = {}, pubstate = {published}, tppubtype = {article} } Close
	Feliciano Giustino; Henry J Snaith Toward lead-free perovskite solar cells Journal Article ACS Energy Letters, 1 (6), pp. 1233-1240, 2016. BibTeX \| @article{Giustino2016, title = {Toward lead-free perovskite solar cells}, author = {Feliciano Giustino and Henry J Snaith}, doi = {10.1021/acsenergylett.6b00499}, year = {2016}, date = {2016-01-01}, journal = {ACS Energy Letters}, volume = {1}, number = {6}, pages = {1233-1240}, keywords = {}, pubstate = {published}, tppubtype = {article} } Close
	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 The Journal of Physical Chemistry Letters, 7 (13), pp. 2579-2585, 2016. BibTeX \| @article{Filip2016, title = {Band gaps of the lead-free halide double perovskites Cs2BiAgCl6 and Cs2BiAgBr6 from theory and experiment}, author = {Marina R Filip and Samuel Hillman and Amir Abbas Haghighirad and Henry J Snaith and Feliciano Giustino}, doi = {10.1021/acs.jpclett.6b01041}, year = {2016}, date = {2016-01-01}, journal = {The Journal of Physical Chemistry Letters}, volume = {7}, number = {13}, pages = {2579-2585}, keywords = {}, pubstate = {published}, tppubtype = {article} } Close
	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 The Journal of Physical Chemistry Letters, 7 (7), pp. 1254-1259, 2016. BibTeX \| @article{Volonakis2016, title = {Lead-free halide double perovskites via heterovalent substitution of noble metals}, author = {George Volonakis and Marina R Filip and Amir Abbas Haghighirad and Nobuya Sakai and Bernard Wenger and Henry J Snaith and Feliciano Giustino}, doi = {10.1021/acs.jpclett.6b00376}, year = {2016}, date = {2016-01-01}, journal = {The Journal of Physical Chemistry Letters}, volume = {7}, number = {7}, pages = {1254-1259}, keywords = {}, pubstate = {published}, tppubtype = {article} } Close

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Giustino Research Group at UT Austin

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