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Defect structures in CuInSe2: A combination of Monte Carlo simulations and density functional theory

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Ludwig, C. D. R., Gruhn, T., Felser, C., & Windeln, J. (2011). Defect structures in CuInSe2: A combination of Monte Carlo simulations and density functional theory. Physical Review B, 83(17): 174112, pp. 1-8. doi:10.1103/PhysRevB.83.174112.


Cite as: http://hdl.handle.net/11858/00-001M-0000-0018-B8BB-7
Abstract
Solar cells with CuInSe2 absorbers are among the most promising thin-film technologies, but the role of defects is not yet understood. Monte Carlo (MC) simulations based on density functional theory have been employed to investigate the formation conditions and properties of Cu-poor defect structures. We find that CuIn5Se8 undergoes a discontinuous order-disorder phase transition below room temperature. Grand-canonical MC simulations provide a map of stability regions for CuInSe2, CuIn3Se5, CuIn5Se8, and other Cu-poor stoichiometries as a function of the chemical potentials. The stability regions of CuIn3Se5 and CuIn5Se8 are greatly diminished at elevated temperatures. Altering the chemical potentials can be mimicked in experiment by adjusting the vapor pressure in a physical vapor deposition process.