Graphdiyne Quantum Dots for Solar-Cell Applications: A Density Functional Theory Prediction

This study focuses on exploring the potential application of GDY QDs in solar cells and optimizing their efficiency through density functional theory (DFT) calculations utilizing computational chemistry software Gaussian16[1]. To achieve this objective, four GDY QDs with different geometries as provided in Figure 1, were predicted and proposed for Solar-cell applications. To ensure stability and enhance performance, the GDY QDs were passivated with hydrogen (H) atoms, effectively eliminating any dangling bonds. The geometry optimization calculations confirm the stability of all structures, with no indication of imaginary frequencies, further affirming their dynamical stabilities. Additionally, the calculated HOMO-LUMO gap falls within the range of 2.3-3.5 eV, reinforcing the potential for efficientsolar cell operation. As the QDs progress in size from GDY-1 to GDY-4, a noticeable reduction in the band gap of the systems is observed, strongly indicating the presence of quantum confinement effects. The computed optical gap falls within the visible range, rendering these QD systems highly applicable for solar cell technology and a wide array of optoelectronic calculations. The recognition of GDY as a material for solar cells is well-founded due to its intrinsic properties, including high carrier mobility, enhanced conductivity, passivation effect, facile modification, and robust stability[2-3]. These attributeswork synergistically to elevate the overall performance of solar cells.The study of various materials and their combinations remains integral to optimizing the efficiency and effectiveness of solar cells. As research and development continue, the promise of graphdiyne quantum dots in enhancing solar cell technology remains bright, offering hope for accelerating the global transition to a sustainable and

renewable energy future.