Developments in Synthesis and Potential Electronic and Magnetic Applications of Pristine and Doped Graphynes

Abstract

Doping and its consequences on the electronic features, optoelectronic features, and magnetism of graphynes (GYs) are reviewed in this work. First, synthetic strategies that consider numerous chemically and dimensionally different structures are discussed. Simultaneous or subsequent doping with heteroatoms, controlling dimensions, applying strain, and applying external electric fields can serve as effective ways to modulate the band structure of these new sp2/sp allotropes of carbon. The fundamental band gap is crucially dependent on morphology, with low dimensional GYs displaying a broader band gap than their bulk counterparts. Accurately chosen precursors and synthesis conditions ensure complete control of the morphological, electronic, and physicochemical properties of resulting GY sheets as well as the distribution of dopants deposited on GY surfaces. The uniform and quantitative inclusion of non-metallic (B, Cl, N, O, or P) and metallic (Fe, Co, or Ni) elements into graphyne derivatives were theoretically and experimentally studied, which improved their electronic and magnetic properties as row systems or in heterojunction. The effect of heteroatoms associated with metallic impurities on the magnetic properties of GYs was investigated. Finally, the flexibility of doped GYs’ electronic and magnetic features recommends them for new electronic and optoelectronic applications.

Density functional theory and ab‐initio molecular dynamics calculations on the opto‐electronic, spintronic, and energies of pure and TiO x doped monatomic γ‐graphyne

“…The variation in the PCF of γ‐graphyne and TiO x cluster doped γ‐graphynes clearly indicates a qualitative alteration in the geometrical modification of the γ‐graphyne, which should be produced after TiO x cluster incorporation in its lattice. These results are consistent with earlier studies of MD calculations on various 2D materials 66,84,94,95 …”

“…Spin up (solid black lines) and spin down band (dotted red lines) diagrams for both these systems were drawn and are displayed in Figure 6C,D, respectively. Our calculated band structure of intrinsic γ-graphyne carries a band gap of $0.5 eV along with appearance of Dirac cone at M-point as shown in Figure 6A, which agrees well with earlier reports, 64,[83][84][85] thus validating our calculations and obtained results through these techniques.…”

“…These results are consistent with earlier studies of MD calculations on various 2D materials. 66,84,94,95 4 | CONCLUSION This work focuses on DFT investigations of structural, opto-electronic, spintronic and MD of pure and TiO x (ie, TiO, TiO 2 , and TiO 3 ) cluster doped γ-graphynes. Foreign clusters, that is, TiO 1(2) clusters act like n-type dopants since these clusters lend charge to γ-graphyne; whereas TiO 3 dopant behaves like p-type impurity as it gains charge.…”

Exploring the enhancement of the thermoelectric properties of bilayer graphyne nanoribbons

“…15,50 Careful work on the lattice contribution to the thermal conductivity will be addressed elsewhere in future work. Finally, given the recent advances in Gy synthesis, 52,53 the present work encourages the experimental use of graphyne nanostructures as potential candidates for thermopower-based materials.…”

Editorial for “Properties and Applications of Graphene and Its Derivatives”

“…Last, but not least, this Special Issue contains a unique review paper on the properties and applications of Graphene derivatives [20], emerging as the next stage of the current graphene state-of-the-art.…”