First‐Principles Electronic Structure Calculations on Modified Graphene Sheets for Solar Cell Applications: A Review

Abstract As industrial development and over‐consumption of fossil fuel resources lead to an increasing demand for renewable and sustainable energy sources, making solar energy an ideal source of energy. Graphene has attracted much attention in the field of solar cells due to its unique electronic, optical, thermal, and mechanical properties, as well as its high specific surface area, high carrier mobility, and high Young's modulus. In this comprehensive review article, we summarize the theoretical advances of graphene and its derivatives, such as graphene oxide, reduced graphene oxide, graphene quantum dots, hybridized graphene, and graphene doped with heteroatoms, in the field of solar cells. The observed enhancement of solar cell performance due to the incorporation of graphene and its derivatives is explained in detail by first‐principles. The purpose of this paper is to analyze the fundamental mechanisms of the interactions between graphene and its derivatives solar cells through first‐principles to provide theoretical support for their continued development in the field of solar cells, while paving the way for the creation of new strategies to improve solar cell performance and advance the development of sustainable energy technologies.