DOI

Pristine WS2 multilayer nanosheets (NSs), which thickness h NS varies from 1 to 12 monolayers (MLs), as well as single- and multi-walled nanotubes (SW and MW NTs) of different chirality, which diameter d NT exceeds 1.9 nm, display photocatalytic suitability to split H2O molecules. Obviously, such a phenomenon can occur since the band gap of these nanostructures corresponds to the energy range of visible light between the red and violet edges of spectrum (1.55 eV < Δϵgap < 2.65 eV). For all the studied WS2 NSs and NTs, the levels of the top of the valence band and the bottom of the conduction band must be properly aligned relatively to H2O oxidation and reduction potentials separated by 1.23 eV: ϵ VB < ϵO2/H2O < ϵH+/H2 < ϵ CB. The values of Δϵgap decrease with growth of h NS and increase with enlargement of dNT. 1 ML nanosheet can be considered as a limit of infinite SW NT thickness growth (d NT→∞), which band gap increases up to ∼2.65 eV. First principles calculations have been performed using the hybrid DFT-HF method (HSE06 Hamiltonian) adapted for 2H WS2 bulk. The highest solar energy conversion efficiency (15-18%) expected at Δϵgap = 2.0-2.2 eV (yellow-green range) has been found for 2 ML thick (stoichiometric) WS2 (0001) NS as well as WS2 NTs with diameters 2.7-3.2 nm (irrespectively on morphology and chirality indices n of nanotubes). Moreover, unlike discrete variation of hNS magnitudes, tuning of d NT values provides much higher energy resolution.

Язык оригиналаанглийский
Номер статьи012002
Число страниц7
ЖурналIOP Conference Series: Materials Science and Engineering
Том503
Номер выпуска1
DOI
СостояниеОпубликовано - 25 мар 2019
Событие12th International Scientific Conference on Functional Materials and Nanotechnologies, FM and NT 2018 - Riga, Латвия
Продолжительность: 2 окт 20185 окт 2018

    Предметные области Scopus

  • Технология (все)
  • Материаловедение (все)

ID: 49855570