First-principles investigation of optoelectronic and redox properties of (Ta1-xNbx)ON compounds for photocatalysis

Moussab Harb

Research output: Contribution to journalArticlepeer-review

25 Scopus citations


We investigate essential fundamental properties of monoclinic (Ta1-xNbx)ON (x = 0.0625, 0.125, 0.25, and 0.5) solid solution semiconductor materials for water splitting using first-principles computations on the basis of density functional theory (DFT) and density functional perturbation theory (DFPT) using the PBE and HSE06 functionals. The formation energies, band gaps, UV-vis optical absorption coefficients, dielectric constants, charge carrier effective masses, and band edge energy positions of these compounds are evaluated. Similarly to TaON, our calculations reveal strongly 3D delocalized characters of the band edge electronic states through the crystal lattices, high dielectric constants, small hole effective masses along the [001] direction, and small electron effective masses along the [100] direction. This leads to good exciton dissociation ability into free charge carriers, good hole mobility along the [001] direction, and good electron mobility along the [100] direction. The main difference, however, is related to their band edge positions with respect to water redox potentials. TaON with a calculated band gap energy of 3.0 eV is predicted as a good candidate for water oxidation and O2 evolution while the (Ta1-xNbx)ON materials (for 0.25 ≤ x ≤ 0.5) with calculated band gap energies between 2.8 and 2.9 eV reveal suitable band edge positions for water oxidation and H+ reduction. These results offer a grand opportunity for these compounds to be properly synthesized and tested for solar-driven overall water-splitting reactions.
Original languageEnglish (US)
Pages (from-to)4565-4572
Number of pages8
JournalThe Journal of Physical Chemistry C
Issue number9
StatePublished - Feb 20 2015

Bibliographical note

KAUST Repository Item: Exported on 2020-10-01

ASJC Scopus subject areas

  • Surfaces, Coatings and Films
  • General Energy
  • Physical and Theoretical Chemistry
  • Electronic, Optical and Magnetic Materials


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