Moiré diamanes based on the hydrogenated or fluorinated twisted bigraphene: The features of atomic and electronic structures, Raman and infrared spectra

Fully Hydrogenated and Fluorinated Bigraphenes–Diamanes: Theoretical and Experimental Studies

“…The results of the computation of the main Raman modes of the diamanes Dn21.8 and F-Dn21.8 are presented in Table 4. We can observe high-and low-frequency Raman shifts (for Dn21.8 and F-Dn21.8) with the presence of active phonon modes polarized parallel to the film surface [48]. This allows the identification of such material in a more simplified measurement through a Raman spectrum scheme.…”

“…The third commensurate structure, with a twisted angle of 21.8 • [45], has fewer C atoms in its unit cell than the considered tBGs. Therefore, the Raman and IR spectra of Dn21.8 could also be calculated [48]. Figure 17 As shown above, when identifying structures, experiments based on the Raman and IR scattering of light are of great importance-from their spectra, one can unambiguously determine the atomic structure of the material under study, making the calculation of these spectra important.…”

“…The third commensurate structure, with a twisted angle of 21.8° [45], has fewer C atoms in its unit cell than the considered tBGs. Therefore, the Raman and IR spectra of Dn21.8 could also be calculated [48]. Figure 17 shows the Raman spectra of the diamanes Dn21.8 and F-Dn21.8, as examples, which are compared with the spectra of standard diamanes.…”

Progress in Diamanes and Diamanoids Nanosystems for Emerging Technologies

“…These changes in electronic structure influence the electronic spectra, frequency shifts, presence of active phonon modes, and quantum peculiarities of hydrogenated diamanes. [50,70,78] During the functionalization or substitution, not only the band gap is altered, but the superconductivity, insulation, and other important electronic properties are also affected. The interlayer interaction of bilayered graphene provides the characteristics of superconductivity in its magicangle of 1.1˚.…”

“…If no pressure is applied, a splice in the graphene sheet can be observed. [78] However, several CVD syntheses of diamane and its functionalization at atmospheric pressure have also been reported. [62,79] The functional groups in the chemical vapor source initiate the thermodynamic feasibility for the phase transition from graphene to diamanes.…”