Band Structure and Quantum Conductance of Nanostructures from Maximally-Localized Wannier Functions: The Case of Functionalized Carbon Nanotubes

Abstract

We have combined large-scale, $\Gamma$-point electronic-structure calculations with the maximally-localized Wannier functions approach to calculate efficiently the band structure and the quantum conductance of complex systems containing thousands of atoms while maintaining full first-principles accuracy. We have applied this approach to study covalent functionalizations in metallic single-walled carbon nanotubes. We find that the band structure around the Fermi energy is much less dependent on the chemical nature of the ligands than on the $s{p}^3$ functionalization pattern disrupting the conjugation network. Common aryl functionalizations are more stable when paired with saturating hydrogens; even when paired, they still act as strong scattering centers that degrade the ballistic conductance of the nanotubes already at low degrees of coverage.

arXiv commentTo be published in Phys. Rev. Lett

References in corpus (11)

• Maximally-localized generalized Wannier functions for composite energy bands
• Maximally-localized Wannier functions for entangled energy bands
• Thermal Contraction and Disordering of the Al(110) Surface
• Electron-Phonon Scattering in Metallic Single-Walled Carbon Nanotubes
• High-Field, Quasi-Ballistic Transport in Short Carbon Nanotubes
• Maximally-localized Wannier functions for disordered systems: application to amorphous silicon
• Ab-initio transport properties of nanostructures from maximally-localized Wannier functions
• Exponential decay properties of Wannier functions and related quantities
• 10 to 50 nm Long Quasi Ballistic Carbon Nanotube Devices Obtained Without Complex Lithography
• Conduction Mechanism in a Molecular Hydrogen Contact
• Optimal basis set for electronic structure calculations in periodic systems

Cited by in corpus (47)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• Wannier90: A Tool for Obtaining Maximally-Localised Wannier Functions
• Maximally localized Wannier functions: Theory and applications
• Wannier90 as a community code: new features and applications
• Edge-functionalized and substitutional doped graphene nanoribbons: electronic and spin properties
• Exponential localization of Wannier functions in insulators
• Spectral and Fermi surface properties from Wannier interpolation
• BoltzWann: A code for the evaluation of thermoelectric and electronic transport properties with a maximally-localized Wannier functions basis
• Performance of arsenene and antimonene double-gate MOSFETs from first principles
• The epitaxial-graphene/graphene-oxide junction, an essential step towards epitaxial graphene electronics
• Field-effect transistors assembled from functionalized carbon nanotubes
• Cycloaddition Functionalizations to Preserve or Control the Conductance of Carbon Nanotubes
• Mobility of 2D materials from first principles in an accurate and automated framework
• Prediction of a large-gap and switchable Kane-Mele quantum spin Hall insulator
• Berry Phase and Pseudospin Winding Number in Bilayer Graphene
• Spin Channels in Functionalized Graphene Nanoribbons
• Universal Magnetic Properties of sp${}^3$-type Defects in Covalently Functionalized Graphene
• Unfolding method for the first-principles LCAO electronic structure calculations
• Effective and accurate representation of extended Bloch states on finite Hilbert spaces
• Bloch bundles, Marzari-Vanderbilt functional and maximally localized Wannier functions
• Two-dimensional MoSi2N4: An Excellent 2D Semiconductor for Transistors
• Charge Transport in and Electroluminescence from sp${}^3$-Functionalized Carbon Nanotube Networks
• Quantum transport in disordered systems under magnetic fields: A study based on operator algebras
• Smooth gauge and Wannier functions for topological band structures in arbitrary dimensions
• Automated quantum conductance calculations using maximally-localised Wannier functions
• Electronic and optical gap renormalization in carbon nanotubes near a metallic surface
• Prediction of high zT in thermoelectric silicon nanowires with axial germanium heterostructures
• The Wannier Function Software Ecosystem for Materials Simulations
• Projectability disentanglement for accurate and automated electronic-structure Hamiltonians
• Bloch's theorem in orbital-density-dependent functionals: Band structures from Koopmans spectral functionals
• Quantum Unfolding: A program for unfolding electronic energy bands of materials
• First Principles Quantum Transport with Electron-vibration Interactions: A Maximally Localized Wannier Function Approach
• Improving the conductance of carbon nanotube networks through resonant momentum exchange
• Existence and computation of generalized Wannier functions for non-periodic systems in two dimensions and higher
• Reliable methods for seamless stitching of tight-binding models based on maximally localized Wannier functions
• The Iterated Projected Position Algorithm for Constructing Exponentially Localized Generalized Wannier Functions for Periodic and Non-Periodic Insulators in Two Dimensions and Higher
• Higher dimensional Wannier functions of multi-parameter Hamiltonians
• PdSe2 based field-effect transistors
• Local Semiconducting Transition in Armchair Carbon Nanotubes: The Effect of Periodic Bi-site Perturbation on Electronic and Transport Properties of Carbon Nanotubes
• Effect of C-face 4H-SiC(0001) deposition on thermopower of single and multilayer graphene in AA, AB and ABC stacking
• The type-I antiferromagnetic Weyl semimetal InMnTi${}_2$
• Bromophenyl functionalization of carbon nanotubes : an ab initio study
• Multiscale model of electronic behavior and localization in stretched dry DNA
• Self-energy corrected tight binding parameters for few p-block semiconductors in the hybridized atomic orbital basis constructed from first principles
• Wannier Functions Dually Localized in Space and Energy
• Non-Abelian Charge Transport in Three-Flavor Gauge Semimetal Model with Braiding Majoranas
• Hybrid atomic orbital basis from first principles: Bottom-up mapping of self-energy correction to large covalent systems