DFT studies of diamane and 2D diamonds: properties and applications

The intriguing new area of density functional theory (DFT) studies of diamane andtwo-dimensional (2D) diamonds is explored in depth in this chapter. Owing to theirfascinating structural and electrical characteristics, these hypothetical carbon-basedmaterials have attracted considerable interest, opening up exciting potential for awide range of materials science and nanotechnology applications. The atomicarrangements and bonding interactions of diamane and 2D diamond are introduced,together with their crystal structures and unit cells. Subsequently, we will exploreDFT’s foundational ideas, breaking down how this potent computational tool mayreveal previously hidden details about a material’s characteristics. This chapterdemonstrates how DFT enables the evaluation of mechanical stability and structuralintegrity through the discussion of the prediction of mechanical parameters such aselastic constants and mechanical strength. The optical characteristics of thesematerials are also investigated in depth; this includes their optical absorption spectraand excitonic effects, which show their promise for use in optoelectronics and light–matter interactions. Diamane and 2D diamond are discussed for their potential ascutting-edge nanoelectronics due to their adaptability in dielectric applications. Even for theoretical materials, practical validation is crucial. This chapter stressesthe value of using DFT predictions to direct experimental efforts. Future researchgoals and problems in DFT are also discussed to help map out where the science isheaded next.