Defect physics and electronic properties of Cu3PSe4 from first principles
| Autor: | Foster, D. H., Barras, F. L., Vielma, J. M., Schneider, G. |
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| Rok vydání: | 2012 |
| Předmět: | |
| Druh dokumentu: | Working Paper |
| DOI: | 10.1103/PhysRevB.88.195201 |
| Popis: | The p-type semiconductor Cu3PSe4 has recently been established to have a direct bandgap of 1.4 eV and an optical absorption spectrum similar to GaAs [Applied Physics Letters, 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-type defects, the copper vacancy V_Cu and the phosphorus-on-selenium antisite P_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 bandgap corrections to strictly GGA defect calculations. Comment: 8 pages, 4 figures |
| Databáze: | arXiv |
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