Record Details
Defect physics and electronic properties of Cu₃PSe₄ from first principles
ScholarsArchive at Oregon State University
| Field | Value |
|---|---|
| Title | Defect physics and electronic properties of Cu₃PSe₄ from first principles |
| Names |
Foster, D. H.
(creator) Barras, F. L. (creator) Vielma, J. M. (creator) Schneider, G. (creator) |
| Date Issued | 2013-11-08 (iso8601) |
| Note | This is the publisher’s final pdf. The published article is copyrighted by the American Physical Society and can be found at: http://journals.aps.org/prb/. |
| Abstract | The p-type semiconductor Cu₃PSe₄ has recently been established to have a direct band gap of 1.4 eV and an optical absorption spectrum similar to GaAs [Foster et al., Appl. Phys. Lett. 99, 181903 (2011)], suggesting a possible application as a solar photovoltaic absorber. Here we calculate the thermodynamic stability, defect energies and concentrations, and several material properties of Cu₃PSe₄ using a wholly GGA+U method (the generalized gradient approximation of density functional theory with a Hubbard U term included for the Cu-d orbitals). We find that two low energy acceptor defects, the copper vacancy V[subscript Cu] and the phosphorus-on-selenium antisite P[subscript Se], establish the p-type behavior and likely prevent any n-type doping near thermal equilibrium. The GGA+U defect calculation method is shown to yield more accurate results than the more standard method of applying post-calculation GGA+U-based band-gap corrections to strictly GGA defect calculations. |
| Genre | Article |
| Identifier | Foster, D. H., Barras, F. L., Vielma, J. M., & Schneider, G. (2013). Defect physics and electronic properties of Cu₃PSe₄ from first principles. Physical Review B, 88(19), 195201. doi:10.1103/PhysRevB.88.195201 |
