Simulation-Based Optical Spectra Analyses and Synthesis of Highly Monodispersed Mn-Doped ZnSe Nanocrystal

作者：Abib, Mukerem. H.; Yao, Xudong; Li, Guopeng; Mi, Longfei; Chang, Yajing; Wang, Hui; Yu, Dabin^*; Jiang, Yang

来源：Nano, 2016, 11(8): 1650086.

DOI：10.1142/S1793292016500867

• Mn-doped quantum dots
• HOMO-LUMO gap
• optical property
• Se-octadencene suspension

Geometrical structures of (ZnSe)(n), n = 3x, (x = 1-4) and (MnxZn2xSe3x), (x = 1 - 4) clusters were calculated using density functional theory (DFT). Optical/absorption spectra, Raman spectra, HOMO-LUMO gap energy and binding energy of each cluster were calculated. The calculated results show the red shift of the optical/absorption spectra band caused by the manganese atoms doped in ZnSe clusters, and the highest occupied molecular orbital-lowest unoccupied molecular orbital (HOMO-LUMO) gap energy value is decreased. Furthermore, we realized highly monodispersed manganese-doped zinc selenide quantum dots (Mn:ZnSe d-dots) experimentally by using a convenient route. The as-synthesized Mn:ZnSe d-dots were characterized by UV-Vis absorption, photoluminescence (PL), X-ray diffraction (XRD), TEM and HRTEM. The experimental results revealed that the as-prepared Mn:ZnSe d-dots with zinc-blende structure have an average size of about 3.9 nm.

• 出版日期2016-8
• 单位合肥工业大学; 中国科学院电工研究所