2024
DOI: 10.1021/acs.jpcc.3c07957
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Accurate and Efficient Computation of the Fundamental Bandgap of the Vacancy-Ordered Double Perovskite Cs2TiBr6

J. E. Ingall,
Edward Linscott,
Nicola Colonna
et al.

Abstract: Metal halide perovskites (MHPs) demonstrate an exceptional combination of properties. Rapid progress has extended their application beyond solar cells, light-emitting diodes, photodetectors, and lasers to include memristors, artificial synapse devices, and pressure induced emission. In particular, the vacancy-ordered double perovskite Cs2TiBr6 has been identified as a promising material. The effective characterization of MHPs requires accurate and efficient methods for the calculation of electronic structure. … Show more

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