Article
 

Defect physics and electronic properties of Cu₃PSe₄ from first principles

Public Deposited

Downloadable Content

Download PDF
https://ir.library.oregonstate.edu/concern/articles/5x21th12d

Descriptions

Attribute NameValues
Creator
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.
Resource Type
DOI
Date Available
Date Issued
Citation
  • 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
Journal Title
Journal Volume
  • 88
Journal Issue/Number
  • 19
Rights Statement
Funding Statement (additional comments about funding)
  • This work has been supported by the National Science Foundation of the USA under Grant SOLARDMS-1035513.
Publisher
Peer Reviewed
Language
Replaces

Relationships

Parents:

This work has no parents.

Items

Thumbnail Title Date Uploaded Visibility Actions
file details FosterDavidPhysicsDefectPhysicsElectronic.pdf 2017-07-26 Public Download