Ouarrad H, Ramadan F-Z, Drissi L B
LPHE, Modeling & Simulations, Faculty of Science, Mohammed V University Rabat Morocco
CPM, Centre of Physics and Mathematics, Faculty of Science, Mohammed V University Rabat Morocco.
RSC Adv. 2019 Sep 11;9(49):28609-28617. doi: 10.1039/c9ra04001c. eCollection 2019 Sep 9.
Based on the density functional theory and many-body calculations, we investigate the optoelectronic properties of diamond-shaped quantum dots based graphene, silicene and graphene-silicene hybrid. The HOMO-LUMO (H-L) energy gap, the exciton binding energy, the singlet-triplet energy splitting and the electron-hole overlap are all determined and discussed. Smaller nanostructures show high chemical stability and strong quantum confinement resulting in a significant increase in H-L gap and exciton binding energy. On the other hand, the larger configurations are reactive which implies characteristics favorable to possible electronic transport and conductivity. In addition, the typically strong splitting between singlet and triplet excitonic states and the big electron-hole overlap make these QDs emergent systems for nanomedicine applications.
基于密度泛函理论和多体计算，我们研究了基于石墨烯、硅烯和石墨烯-硅烯杂化的菱形量子点的光电特性。确定并讨论了最高占据分子轨道-最低未占据分子轨道（H-L）能隙、激子结合能、单重态-三重态能量分裂和电子-空穴重叠。较小的纳米结构显示出高化学稳定性和强量子限制，导致H-L能隙和激子结合能显著增加。另一方面，较大的构型具有反应活性，这意味着有利于可能的电子传输和导电性的特性。此外，单重态和三重态激子态之间通常很强的分裂以及大的电子-空穴重叠使这些量子点成为纳米医学应用的新兴系统。
