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Spinor Dynamics in Pristine and Mn2+ Doped CsPbBr3 NC: Role of Spin-Orbit Coupling in Ground and Excited State Dynamics

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dc.contributor.author Forde, Aaron
dc.contributor.author Inerbaev, Talgat
dc.contributor.author Kilin, Dmitri
dc.date.accessioned 2024-09-20T09:57:27Z
dc.date.available 2024-09-20T09:57:27Z
dc.date.issued 2018-11
dc.identifier.issn 19327447
dc.identifier.other DOI 10.1021/acs.jpcc.8b05392
dc.identifier.uri http://rep.enu.kz/handle/enu/16755
dc.description.abstract Fully inorganic lead halide perovskite nanocrystals (NCs) are of interest for optoelectronic and light-emitting devices because of their photoluminescence (PL) emission properties, which can be tuned/optimized by (I) surface passivation and (II) doping. (I) Surface passivation of the NC affects PL capabilities, as an underpassivated surface can introduce trap states, which reduces PL quantum yields. (II) Doping NCs and quantum dots with transition-metal ions provides stable optical transitions. Doping perovskite NCs with Mn2+ ions provides high-intensity 4T1 → 6A1 optical transitions in addition to the bright intrinsic NC emission. Here, we use noncollinear density functional theory (DFT) to investigate the roles of surface passivation and doping on the PL emission stability of perovskite NCs. Two models are investigated: (i) a pristine NC and (ii) a NC doped with the Mn2+ ion. The noncollinear DFT includes spin-orbit coupling (SOC) between different spin states and produces spin adiabatic molecular orbitals. These orbitals are used to calculate the transition dipoles between electronic states, oscillator strengths, radiative transition rates, and emission spectra. It was found that the noncollinear spin basis with SOC slows down hole relaxation in the doped NC by 2 orders of magnitude compared to spin-polarized basis. This is attributed to "spin-flip" transition from the perovskite NC to the Mn2+ dopant and low-probability nonradiative d-d transition. ru
dc.language.iso en ru
dc.publisher Journal of Physical Chemistry C ru
dc.relation.ispartofseries Том 122, Выпуск 45, Страницы 26196 - 26213;
dc.title Spinor Dynamics in Pristine and Mn2+ Doped CsPbBr3 NC: Role of Spin-Orbit Coupling in Ground and Excited State Dynamics ru
dc.type Article ru


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