QC648 : Study of structure and electronic properties of graphyne nanostructures using density functional theory
Thesis > Central Library of Shahrood University > Physics > PhD > 2025
Authors:
Hamed Samandary [Author], Tayebeh Movlarooy[Supervisor]
Abstarct: Graphynes are two-dimensional carbon allotropes with a honeycomb structure, discovered in recent years. In terms of spin electronic properties and charge carriers, graphynes are superior to graphene. The stability, electronic, and structural properties of α-graphyne nanoribbons with armchair and zigzag edges of various widths, in both unpassivated and hydrogen-passivated states, have been investigated using spin-polarized DFT. The stability of hydrogenated αGYNRs was evaluated through formation energy and edge formation energy calculations, and the results indicate that all hydrogenated nanoribbons are energetically stable. Results show that AαGYNRs, in both unpassivated and hydrogen-passivated states, are non-magnetic semiconductors with a direct bandgap, and the variation of the energy gap exhibits periodic behavior with increasing nanoribbon width. The energy gap of unpassivated AαGNRs follows the relation E₃ₙ₋₂ > E₃ₙ₋₁ > E₃ₙ, while for the hydrogen-passivated samples, it follows E₃ₙ₋₁ > E₃ₙ > E₃ₙ₋₂ (n= 1 , 3 , 5 , ...). ZαGYNRs, in both unpassivated and hydrogen-passivated states, are magnetic conductors. Since the energy gap of αGYNRs can be tuned by modifying the edge shape and ribbon width, αGYNRs are promising candidates for optoelectronic and spintronic devices.
Keywords:
#functional theory، nanostructures، electronic properties Keeping place: Central Library of Shahrood University
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