First Principles and Finite Element Predictions of Radiative Properties of Nanostructure Arrays: Single-Walled Carbon Nanotube Arrays

Abstract

Recent advances in nanofabrication technology have facilitated the development of arrays of nanostructures in the classical or quantum confinement regime, e.g., single-walled carbon nanotube (SWCNT) arrays with long-range order across macroscopic dimensions. So far, an accurate generalized method of modeling radiative properties of these systems has yet to be realized. In this work, a multiscale computational approach combining first-principles methods based on density functional theory (DFT) and classical electrodynamics simulations based on the finite element method (FEM) is described and applied to the calculations of optical properties of macroscopic SWCNT arrays. The first-principles approach includes the use of the GW approximation and Bethe–Salpeter methods to account for excited electron states, and the accuracy of these approximations is assessed through evaluation of the absorption spectra of individual SWCNTs. The fundamental mechanisms for the unique characteristics of extremely low reflectance and high absorptance in the near-IR are delineated. Furthermore, opportunities to tune the optical properties of the macroscopic array are explored.

First-principles study on dielectric function of isolated and bundled carbon nanotubes

“…normal-incidence reflectance and absorbance, of nanotubes within the effective medium theory [9]. Prior to calculating the dielectric function, one should firstly understand the microscopic structure of carbon nanotube.…”

“…Kozinsky and co-workers [8] obtained the dielectric response of single-walled as well as multiwalled nanotubes to static electric field using the density functional theory (DFT). Sisto et al [9] combined the firstprinciples methods and classical electromagnetic simulations based on the finite element method to calculate the optical properties of macroscopic single-walled carbon nanotube arrays. Yet there is little work engaged on systematically investigating the effects of diameter, chirality, intertube interactions and especially temperature on optical properties of carbon nanotubes.…”

Absorption Spectra and Electron-Vibration Coupling of Ti:Sapphire From First Principles

“…Recently, there has been a growing interest in the radiative heat transfer community on the first-principles based method to study the radiative properties of solid materials. Methods based on first principles have been developed to predict optical absorption and/or optical constants of bulk materials (such as GaAs [5] and SiC [6]) as well as nanomaterials (such as quantum dots [7] and carbon nanotubes [8,9]). These predictions could advance our understanding of the detailed material properties in a quantitative manner.…”