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- W3208432800 abstract "The luminescence line shape is an important feature of semiconductor quantum dots (QDs) and affects performance in various optical applications. Here, we report a first-principles method to predict the luminescence spectrum of thousands of atom QDs. In our approach, neural network potential calculations are combined with density functional theory calculations to describe exciton–phonon coupling (EPC). Using the calculated EPC, the luminescence spectrum is evaluated within the Franck–Condon approximation. Our approach results in the luminescence line shape for an InP/ZnSe core/shell QD (3406 atoms) that exhibits excellent agreement with the experiments. From a detailed analysis of EPC, we reveal that the coupling of both acoustic and optical phonons to an exciton are important in determining the spectral line shapes of core/shell QDs, which is in contrast with previous studies. On the basis of the present simulation results, we provide guidelines for designing high-performance core/shell QDs with ultrasharp emission spectra." @default.
- W3208432800 created "2021-11-08" @default.
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- W3208432800 date "2021-10-21" @default.
- W3208432800 modified "2023-10-13" @default.
- W3208432800 title "First-Principles Calculations of Luminescence Spectra of Real-Scale Quantum Dots" @default.
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- W3208432800 doi "https://doi.org/10.1021/acsmaterialsau.1c00034" @default.
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