Abstract
We report electronic structure calculations in chemically functionalized linear cubane-based chains. The effects of covalent chemical attachments on chain transport properties are examined with nonorthogonal tight-binding model (NTBM) considering Landauer-Büttiker formalism. The covalent bonding of even a single-type functional group is shown to considerably alter the conductance of the chain. For similar radical doping density, electronic characteristics are found to range from insulator to narrow-gap semiconductor depending on the nature of the covalent bonding. Therefore it has become possible to tune electronic properties of the cubane-based one-dimensional oligomers by the functionalization for nanoelectronic applications.
Highlights
Hydrocarbon cubane C8H8 synthesized in 1964 [1] remains the focus of modern research because of its unusual geometry, energy, and electronic properties
In our study we use the nonorthogonal tight-binding model originally developed for H–C–N–O systems [20, 21] as well as high-level density functional theory (DFT)
It is shown that the functionalization alters the electronic properties of the chain since the dopants states are located near the Fermi level
Summary
Hydrocarbon cubane C8H8 synthesized in 1964 [1] remains the focus of modern research because of its unusual geometry, energy, and electronic properties. A number of cubane-based oligomers remain hypothetical and are not obtained experimentally, they are examined theoretically, including numerical simulation Both ab initio [12, 13] and semiempirical [14, 15] calculations predict thermodynamic and kinetic stabilities of one- and two-dimensional nanostructures built from cubylene units (chains, rings, and networks). These systems are of particular interest because of their remarkable electronic properties [16,17,18,19]. Reported charge transfer between donor and acceptor groups in cubanebased one-dimensional systems makes these nanostructures perspective materials to be used in pull-push devices [18]
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