Determination of the electronic structure and UV-Vis absorption properties of (Na2-xCux)Ta4O11 from first-principle calculations
Type
ArticleAuthors
Harb, Moussab
Masih, Dilshad

Ould-Chikh, Samy

Sautet, Philippe
Basset, Jean-Marie

Takanabe, Kazuhiro

KAUST Department
Catalysis for Energy Conversion (CatEC)Chemical Science Program
KAUST Catalysis Center (KCC)
KAUST Solar Center (KSC)
Physical Science and Engineering (PSE) Division
Date
2013-08-16Online Publication Date
2013-08-16Print Publication Date
2013-08-29Permanent link to this record
http://hdl.handle.net/10754/562920
Metadata
Show full item recordAbstract
Density functional theory (DFT) and density functional perturbation theory (DFPT) were applied to study the structural, electronic, and optical properties of a (Na2-xCux)Ta4O11 solid solution to accurately calculate the band gap and to predict the optical transitions in these materials using the screened coulomb hybrid (HSE06) exchange-correlation formalism. The calculated density of states showed excellent agreement with UV-vis diffuse reflectance spectra predicting a significant red-shift of the band gap from 4.58 eV (calculated 4.94 eV) to 2.76 eV (calculated 2.60 eV) as copper content increased from 0 to 83.3%. The band gap narrowing in these materials, compared to Na2Ta4O11, results from the incorporation of new occupied electronic states, which are strongly localized on the Cu 3d orbitals, and is located within 2.16-2.34 eV just above the valence band of Na2Ta4O11. These new occupied states, however, possess an electronic character localized on Cu, which makes hole mobility limited in the semiconductor. © 2013 American Chemical Society.Citation
Harb, M., Masih, D., Ould-Chikh, S., Sautet, P., Basset, J.-M., & Takanabe, K. (2013). Determination of the Electronic Structure and UV–Vis Absorption Properties of (Na2–xCux)Ta4O11 from First-Principle Calculations. The Journal of Physical Chemistry C, 117(34), 17477–17484. doi:10.1021/jp405995wPublisher
American Chemical Society (ACS)ae974a485f413a2113503eed53cd6c53
10.1021/jp405995w