Self-assembled cyclic oligothiophene nanotubes: electronic properties from a dispersion-corrected hybrid functional

Abstract

The band structure and size-scaling of electronic properties in self-assembled cyclic oligothiophene nanotubes are investigated using density functional theory (DFT) for the first time. In these unique tubular aggregates, the π-π stacking interactions between adjacent monomers provide pathways for charge transport and energy migration along the periodic one-dimensional nanostructure. In order to simultaneously describe both the π-π stacking interactions and the global electronic band structure of these nanotubes, we utilize a dispersion-corrected B3LYP-D hybrid functional in conjunction with all-electron basis sets and one-dimensional periodic boundary conditions. Based on our B3LYP-D calculations, we present simple analytical formulas for estimating the fundamental band gaps of these unique nanotubes as a function of size and diameter. Our results on these molecular nanostructures indicate that all of the oligothiophene nanotubes are direct-gap semiconductors with band gaps ranging from 0.9 eV - 3.3 eV, depending on tube diameter and oligothiophene orientation. These nanotubes have cohesive energies of up to 2.43 eV per monomer, indicating future potential use in organic electronic devices due to their tunable electronic band structure and high structural stability.

Accepted by Physical Review B

References in corpus (12)

• A Higher-Accuracy van der Waals Density Functional
• Efficient implementation of a van der Waals density functional: Application to double-wall carbon nanotubes
• Optoelectronic and Excitonic Properties of Oligoacenes: Substantial Improvements from Range-Separated Time-Dependent Density Functional Theory
• Coumarin Dyes for Dye-Sensitized Solar Cells - A Long-Range-Corrected Density Functional Study
• Absorption and Fluorescence Properties of Oligothiophene Biomarkers from Long-Range-Corrected Time-Dependent Density Functional Theory
• Optoelectronic Properties of Carbon Nanorings: Excitonic Effects from Time-Dependent Density Functional Theory
• Electronically Excited States of Vitamin B12: Benchmark Calculations Including Time-Dependent Density Functional Theory and Correlated Ab Initio Methods
• Many body effects in the excitation spectrum of a defect in SiC
• Noncovalent Interactions in Supramolecular Complexes: A Study on Corannulene and the Double Concave Buckycatcher
• Thermochemistry of Alane Complexes for Hydrogen Storage: A Theoretical and Experimental Comparison
• Enhanced Photocurrent Efficiency of a Carbon Nanotube Electromagnetically Coupled to a Photonic Structure
• Color Detection Using Chromophore-Nanotube Hybrid Devices

Cited by in corpus (7)

• Structural and Electronic Properties of Graphdiyne Carbon Nanotubes from Large-Scale DFT Calculations
• Electronic Properties of Vinylene-Linked Heterocyclic Conducting Polymers: Predictive Design and Rational Guidance from DFT Calculations
• Reversible, Opto-Mechanically Induced Spin-Switching in a Nanoribbon-Spiropyran Hybrid Material
• Atomistic Potentials for Palladium-Silver Hydrides
• Anomalous Optoelectronic Properties of Chiral Carbon Nanorings...and One Ring to Rule Them All
• PAMELA: An Open-Source Software Package for Calculating Nonlocal Exact Exchange Effects on Electron Gases in Core-Shell Nanowires
• What makes an explosion happen?