Атомная и электронная структура квантовых точек на основе
(Стр. 128-137)

В рамках теории функционала плотности выполнены сравнительные расчеты полной энергии и электронных состояний наночастиц CdnSen со структрой трех типов: вюрцит, сфалерит и NaCl. Показано, что при n ≤ 72 энергетически выгодно формирование структуры типа NaCl. Однако экстраполяция величин энергии, приходящейся на пару атомов Cd–Se, показывает, что при n > 130 (что соответствует размеру около 2 нм) частицы со структурой типа «вюрцит» могут быть более выгодны, чем частицы со структурой NaCl. Исследована электронная структура наночастиц CdnSen, CdnSn и ZnnSn, а также квантовых точек CdSe/CdS и CdSe/CdS/ZnS. Показано, что оболочка ZnS не только увеличивает ширину запрещенной зоны квантовой точки, но и существенно повышает интенсивность ее излучения за счет появления электронных состояний вблизи запрещенной зоны.

Заводинский В.Г., Горкуша О.А. Атомная и электронная структура квантовых точек на основе CdSe // Computational Nanotechnology. 2023. Т. 10. № 1. С. 128-137. DOI: 10.33693/2313-223X-2023-10-1-128-137

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наночастицы, селенид кадмия, квантовые точки, энергетическая щель, люминесценция.