Enhancing photovoltaic performance of boron nitride quantum dots: A density functional theory study on carbon doping and amino functionalization

Abstract

This study investigates how carbon doping and amino functionalization influence the electronic structure, light absorption, and photovoltaic performance of hexagonal boron nitride (hBN) quantum dots (QDs) through density functional theory calculations. The results indicate that these modifications weaken the chemical bonds and enhance the chemical reactivity of hBN QDs by increasing photoelectron generation and electron transfer, thereby improving photovoltaic performance. Specifically, urea-functionalized carbon-doped hBN QDs exhibit greater chemical reactivity compared to the other hBN QDs, demonstrating superior potential for photovoltaics. Furthermore, carbon doping expands the absorption spectrum, while amino functionalization boosts absorption at certain wavelengths. Among the different functionalization approaches, urea functionalization provides the longest electron-hole recombination time and minimizes non-radiative recombination. These findings will facilitate the development of highly efficient light-absorbing materials by elucidating how strategic doping and functionalization can optimize the photophysical properties of quantum dot materials like hBN for photovoltaic applications.