Density Functional Theory (DFT) calculations were initially used to investigate the optic dan electronic properties of Carbon Dots (CDs). Guided by Time Dependent-Density Functional Theory (TD-DFT) calculation will generate the absorption properties. The structural optimization of these systems was accomplished using the density functional theory (DFT) methodology using the Gaussian 09 computational package. Here, we were developed CDs models by Polycyclic Aromatic Hydrocarbon (PAH). Then, the well-designed CDs with a combination of N and O functional groups exhibiting a first NIR window absorption (650-900 nm) were successfully synthesized by microwave-assisted hydrothermal method. It suggested the feasibility of designing CDs surface functional groups, which could be used in various fields. These designed CDs could open a new avenue for photothermal application in biomedicine or solar to thermal energy applications.

Recent Publications:

1. A rational design of carbon dots via the combination of nitrogen and oxygen functional groups towards the first NIR window absorption. Journal of Materials Chemistry C (2022).

2. Atomic and Molecular Adsorption on Single Platinum Atom at the Graphene Edge: A Density Functional Theory Study, Journal of Chemical Physics 152 (10), 104707 (2020)