Exploring the photovoltaic performance of boron carbide quantum dots doped with heteroatoms: A DFT analysis

Abstract

The search for novel, non-toxic, and high-performance materials for use in quantum dot solar cells (QDSCs) is ongoing. One key requirement for a successful QDSC is a photosensitizer that can effectively adjust the optical and electrochemical properties of the quantum dots to improve their performance. As such, the development of suitable photosensitizers is critical for the success of QDSC technology. In this study, we investigate the photovoltaic performance of oxygen-doped boron carbide quantum dots (OBC3QDs) and sulfur-doped BC3QDs (SBC3QDs) theoretically using density functional theory (DFT) calculations to understand the impact of doping with S and O atoms on their electronic structure and optical properties. The results demonstrate that doping with S or O atoms can lead to the creation of occupied or un-occupied mid-gap states, which result in a red-shift in their adhesion spectra. Additionally, doping with S atoms leads to an increase in charge transport and an improvement in the photovoltaic performances of the BC3QDs, including the electron injection driving forces, fill factor, and open-circuit voltage, while the non-radiative recombination limits the energy conversion efficiency of the SBC3QDs. These findings provide valuable insights into the design of photosensitizers and the development of high-performance materials for QDSC technologies.