First-principles real-space study of electronic and optical excitations in rutile TiO2 nanocrystals

Hung, Linda; Baishya, Kopinjol; Öğüt, Serdar

doi:10.1103/PhysRevB.90.165424

Title: First-principles real-space study of electronic and optical excitations in rutile ${TiO}_{2}$ nanocrystals

Journal Article · Fri Oct 17 00:00:00 EDT 2014 · Physical Review. B, Condensed Matter and Materials Physics

DOI:https://doi.org/10.1103/PhysRevB.90.165424· OSTI ID:1351313

^[1]; Baishya, Kopinjol ^[1]; Öğüt, Serdar ^[1]

Univ. of Illinois, Chicago, IL (United States)

We model rutile titanium dioxide nanocrystals (NCs) up to ~1.5 nm in size to study the effects of quantum confinement on their electronic and optical properties. Ionization potentials (IPs) and electron affinities (EAs) are obtained via the perturbative GW approximation (G₀W₀) and ΔSCF method for NCs up to 24 and 64 TiO₂ formula units, respectively. These demanding GW computations are made feasible by using a real-space framework that exploits quantum confinement to reduce the number of empty states needed in GW summations. Time-dependent density functional theory (TDDFT) is used to predict the optical properties of NCs up to 64 TiO₂ units. For a NC containing only 2 TiO₂ units, the offsets of the IP and the EA from the corresponding bulk limits are of similar magnitude. However, as NC size increases, the EA is found to converge more slowly to the bulk limit than the IP. The EA values computed at the G₀W₀ and ΔSCF levels of theory are found to agree fairly well with each other, while the IPs computed with ΔSCF are consistently smaller than those computed with G₀W₀ by a roughly constant amount. TDDFT optical gaps exhibit weaker size dependence than GW quasiparticle gaps, and result in exciton binding energies on the order of eV. Finally, altering the dimensions of a fixed-size NC can change electronic and optical excitations up to several tenths of an eV. The largest NCs modeled are still quantum confined and do not yet have quasiparticle levels or optical gaps at bulk values. Nevertheless, we find that classical Mie-Gans theory can quite accurately reproduce the line shape of TDDFT absorption spectra, even for (anisotropic) TiO₂ NCs of subnanometer size.

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Research Organization:: Univ. of Illinois, Chicago, IL (United States); Univ. of Illinois, Chicago, IL (United States). Dept. of Physics

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: SC0001853; AC02-05CH11231; FG02-09ER16072

OSTI ID:: 1351313

Alternate ID(s):: OSTI ID: 1180582; OSTI ID: 1351312

Journal Information:: Physical Review. B, Condensed Matter and Materials Physics, Vol. 90, Issue 16; ISSN 1098-0121

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 11 works

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Title: First-principles real-space study of electronic and optical excitations in rutile ${TiO}_{2}$ nanocrystals