Search

By using ab initio simulations based on density functional theory and many‐body perturbation theory, a comprehensive analysis of the distinct optical signatures of various tellurene polymorphs and their associated unique anisotropic excitonic characteristics is presented. Despite the atomic thickness of these materials, these findings reveal that their optical absorbance reaches as high as 50% in the near‐infrared and visible range. This investigation highlights the exceptional potential of these 2D semiconducting materials in the development of ultra‐thin and flexible homo‐ and hetero‐junctions for solar light harvesting, achieving photoconversion efficiencies up to 19%, a performance level comparable to current silicon technologies. [ABSTRACT FROM AUTHOR]

Paper is an important material for many applications. During the centuries, it has been the most widely used writing support and therefore paper degradation is a major issue for cultural heritage. The main component of paper is cellulose, one of the most abundant biomaterials on Earth. Cellulose oxidation is mainly responsible for the yellowing of the ancient samples, through the formation of chromophores. In order to investigate this issue and the chromophores' role, we exploit the optical properties combining non-destructive experiments and theoretical calculations based on ab-initio techniques. In this paper, we illustrate the method and show its application to three ancient paper samples. The procedure we describe is a precious tool for cultural heritage preservation: indeed, the approach we present is based on non-invasive and non-destructive measurements that allows a microscopic understanding of cellulose-based artifacts degradation. [ABSTRACT FROM AUTHOR]

Thanks to the ultrahigh flexibility of 2D materials and to their extreme sensitivity to applied strain, there is currently a strong interest in studying and understanding how their electronic properties can be modulated by applying a uniform or nonuniform strain. In this work, using density functional theory (DFT) calculations, we discuss how uniform biaxial strain affects the electronic properties, such as ionization potential, electron affinity, electronic gap, and work function, of different classes of 2D materials from X-enes to nitrides and transition metal dichalcogenides. The analysis of the states in terms of atomic orbitals allows to explain the observed trends and to highlight similarities and differences among the various materials. Moreover, the role of many-body effects on the predicted electronic properties is discussed in one of the studied systems. We show that the trends with strain, calculated at the GW level of approximation, are qualitatively similar to the DFT ones solely when there is no change in the character of the valence and conduction states near the gap. [ABSTRACT FROM AUTHOR]

The dependence of transmission/absorption of terahertz (THz) radiation on strain in graphene is investigated experimentally and with the aid of ab initio calculations. By applying strain to chosen graphene layer(s), the effective sheet conductance can be fine‐tuned to necessary value to design tunable passive THz components (such as shields, filters, polarizers, etc.) utilizing the high absorption ability of graphene. The positive influence of non‐perfectness of chemically vapor deposited (CVD) graphene for strong tunability versus mechanical deformations is also discussed. [ABSTRACT FROM AUTHOR]