Different theoretical methods, including SOC effects, were used to study the detailed structure, electronic properties, charge-carrier mobility, and SOC-induced Rashba k-dependent band splitting in FAPbI3.
Vacancy-ordered halide double perovskites (HDP) with the formula A 2 BX 6 are usually superior to their halide perovskite ABX 3 allotropes in intrinsic stability. Their optical efficiency, however, is inferior to the latter. Based on first-principles calculations, here, we propose a doping engineering strategy to improve the optoelectronic performance of the prototypical Cs 2 BBr 6 perovskites. We find that a localized core-shell-like quantum dot structure is realized in the vacancy-ordered HDP decorated with the dilute dopants (Ge, Sn, and Pb), exhibiting an obvious three-dimensional charge density localization around the doping atoms, which facilitates the improvement of the optical transition properties. Such a strategy breaks the bottleneck issue of Cs 2 BBr 6 HDP suffering from the intrinsic 0-dimensional electronic feature due to the isolated [BBr 6 ] octahedra. In contrast to the optical parity−forbidden transition in Cs 2 BBr 6 , our results show that the calculated square of the transition dipole moment in doped Cs 2 BBr 6 can increase by 10−100 orders of magnitude, manifesting the dramatical improvement of optoelectronic properties in the core-shell-like quantum dot-decorated HDP structure, which paves a way for the design of efficient and stable optoelectronic perovskite materials.
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