Quantum computational investigation of structural, energetic, and optical properties of quantum dots derived from 2D germagraphene

Abstract

Recently, 2D materials for opto-electronic applications have been discovered. Hence, graphene distinguishes itself owing to aromatic characteristics and confinement of electrons within 2D framework. However, the zero-band gap issue of graphene led to developing novel 2D graphene-based materials to induce band gap energy. Herein, we employed theoretical approaches to investigate the properties of quantum dots derived from atomically thin 2D germagraphene (GeC). This study focuses on structural, energetic, and optical properties, examining geometrical parameters such as relative positions of CGe and CC bonds and exploring the mechanisms of conjugation and hyperconjugation. The calculations demonstrate that the cooperative effects of bonds are pivotal to stability and properties of quantum dots. To assess optical properties, TD-DFT is employed, while LOL and ELF calculations provide insights into their electronic distributions. All studied GeC quantum dots exhibit low band gaps and outstanding optical properties, making them promising candidates for development of semiconductors and optoelectronics.