The physical and chemical properties of carbon dots via computational modeling

The carbon quantum dots have received much attention due to their potential applications in various fields such as optoelectronic devices, energy storage, bioimaging, drug delivery, quantum computations, etc. One of the reasons for these fascinating properties is the effect of quantum confinement. Furthermore, these carbon-based quantum dots are nontoxic and cost-effective—the additional vital points for real-world applications. Computational modeling helps unlock the structure-properties relationships by providing atomistic insights for those properties of the carbon dots (CDs). This chapter discusses a range of properties in conjunction with different computational approaches. We explain the observed fluorescence and photoluminescence of the CDs looking at the available electronic states and possible transitions between them jointly with available hybridization. Next, we unlock the electrocatalytic properties and provide insights into how CDs can reduce energy barriers during the electrochemical process. Furthermore, we explore electric charge and spin transport phenomena, where we find the promising application of spin qubits of CDs in quantum computations.